data_Cesiokenopyrochlore _chemical_name_mineral 'Cesiokenopyrochlore' _chemical_formula_sum 'Cs0.83 Na0.26 Nb0.80 O6 Ta0.50 W0.70' _chemical_formula_weight 505.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Cs' 'Cs' -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Nb' 'Nb' -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ta' 'Ta' -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'W' 'W' -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'cubic' _space_group_IT_number 227 _symmetry_space_group_name_H-M 'F d -3 m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-z, y+3/4, x+3/4' 'z+3/4, -y, x+3/4' 'z+3/4, y+3/4, -x' '-z, -y, -x' 'y+3/4, x+3/4, -z' '-y, x+3/4, z+3/4' 'y+3/4, -x, z+3/4' '-y, -x, -z' 'x+3/4, -z, y+3/4' 'x+3/4, z+3/4, -y' '-x, z+3/4, y+3/4' '-x, -z, -y' 'z, -x+1/4, -y+1/4' '-z+1/4, -x+1/4, y' '-z+1/4, x, -y+1/4' 'z, x, y' '-y+1/4, z, -x+1/4' 'y, -z+1/4, -x+1/4' '-y+1/4, -z+1/4, x' 'y, z, x' '-x+1/4, -y+1/4, z' '-x+1/4, y, -z+1/4' 'x, -y+1/4, -z+1/4' 'x, y+1/2, z+1/2' '-z, y+5/4, x+5/4' 'z+3/4, -y+1/2, x+5/4' 'z+3/4, y+5/4, -x+1/2' '-z, -y+1/2, -x+1/2' 'y+3/4, x+5/4, -z+1/2' '-y, x+5/4, z+5/4' 'y+3/4, -x+1/2, z+5/4' '-y, -x+1/2, -z+1/2' 'x+3/4, -z+1/2, y+5/4' 'x+3/4, z+5/4, -y+1/2' '-x, z+5/4, y+5/4' '-x, -z+1/2, -y+1/2' 'z, -x+3/4, -y+3/4' '-z+1/4, -x+3/4, y+1/2' '-z+1/4, x+1/2, -y+3/4' 'z, x+1/2, y+1/2' '-y+1/4, z+1/2, -x+3/4' 'y, -z+3/4, -x+3/4' '-y+1/4, -z+3/4, x+1/2' 'y, z+1/2, x+1/2' '-x+1/4, -y+3/4, z+1/2' '-x+1/4, y+1/2, -z+3/4' 'x, -y+3/4, -z+3/4' 'x+1/2, y, z+1/2' '-z+1/2, y+3/4, x+5/4' 'z+5/4, -y, x+5/4' 'z+5/4, y+3/4, -x+1/2' '-z+1/2, -y, -x+1/2' 'y+5/4, x+3/4, -z+1/2' '-y+1/2, x+3/4, z+5/4' 'y+5/4, -x, z+5/4' '-y+1/2, -x, -z+1/2' 'x+5/4, -z, y+5/4' 'x+5/4, z+3/4, -y+1/2' '-x+1/2, z+3/4, y+5/4' '-x+1/2, -z, -y+1/2' 'z+1/2, -x+1/4, -y+3/4' '-z+3/4, -x+1/4, y+1/2' '-z+3/4, x, -y+3/4' 'z+1/2, x, y+1/2' '-y+3/4, z, -x+3/4' 'y+1/2, -z+1/4, -x+3/4' '-y+3/4, -z+1/4, x+1/2' 'y+1/2, z, x+1/2' '-x+3/4, -y+1/4, z+1/2' '-x+3/4, y, -z+3/4' 'x+1/2, -y+1/4, -z+3/4' 'x+1/2, y+1/2, z' '-z+1/2, y+5/4, x+3/4' 'z+5/4, -y+1/2, x+3/4' 'z+5/4, y+5/4, -x' '-z+1/2, -y+1/2, -x' 'y+5/4, x+5/4, -z' '-y+1/2, x+5/4, z+3/4' 'y+5/4, -x+1/2, z+3/4' '-y+1/2, -x+1/2, -z' 'x+5/4, -z+1/2, y+3/4' 'x+5/4, z+5/4, -y' '-x+1/2, z+5/4, y+3/4' '-x+1/2, -z+1/2, -y' 'z+1/2, -x+3/4, -y+1/4' '-z+3/4, -x+3/4, y' '-z+3/4, x+1/2, -y+1/4' 'z+1/2, x+1/2, y' '-y+3/4, z+1/2, -x+1/4' 'y+1/2, -z+3/4, -x+1/4' '-y+3/4, -z+3/4, x' 'y+1/2, z+1/2, x' '-x+3/4, -y+3/4, z' '-x+3/4, y+1/2, -z+1/4' 'x+1/2, -y+3/4, -z+1/4' '-x, -y, -z' 'z, -y-3/4, -x-3/4' '-z-3/4, y, -x-3/4' '-z-3/4, -y-3/4, x' 'z, y, x' '-y-3/4, -x-3/4, z' 'y, -x-3/4, -z-3/4' '-y-3/4, x, -z-3/4' 'y, x, z' '-x-3/4, z, -y-3/4' '-x-3/4, -z-3/4, y' 'x, -z-3/4, -y-3/4' 'x, z, y' '-z, x-1/4, y-1/4' 'z-1/4, x-1/4, -y' 'z-1/4, -x, y-1/4' '-z, -x, -y' 'y-1/4, -z, x-1/4' '-y, z-1/4, x-1/4' 'y-1/4, z-1/4, -x' '-y, -z, -x' 'x-1/4, y-1/4, -z' 'x-1/4, -y, z-1/4' '-x, y-1/4, z-1/4' '-x, -y+1/2, -z+1/2' 'z, -y-1/4, -x-1/4' '-z-3/4, y+1/2, -x-1/4' '-z-3/4, -y-1/4, x+1/2' 'z, y+1/2, x+1/2' '-y-3/4, -x-1/4, z+1/2' 'y, -x-1/4, -z-1/4' '-y-3/4, x+1/2, -z-1/4' 'y, x+1/2, z+1/2' '-x-3/4, z+1/2, -y-1/4' '-x-3/4, -z-1/4, y+1/2' 'x, -z-1/4, -y-1/4' 'x, z+1/2, y+1/2' '-z, x+1/4, y+1/4' 'z-1/4, x+1/4, -y+1/2' 'z-1/4, -x+1/2, y+1/4' '-z, -x+1/2, -y+1/2' 'y-1/4, -z+1/2, x+1/4' '-y, z+1/4, x+1/4' 'y-1/4, z+1/4, -x+1/2' '-y, -z+1/2, -x+1/2' 'x-1/4, y+1/4, -z+1/2' 'x-1/4, -y+1/2, z+1/4' '-x, y+1/4, z+1/4' '-x+1/2, -y, -z+1/2' 'z+1/2, -y-3/4, -x-1/4' '-z-1/4, y, -x-1/4' '-z-1/4, -y-3/4, x+1/2' 'z+1/2, y, x+1/2' '-y-1/4, -x-3/4, z+1/2' 'y+1/2, -x-3/4, -z-1/4' '-y-1/4, x, -z-1/4' 'y+1/2, x, z+1/2' '-x-1/4, z, -y-1/4' '-x-1/4, -z-3/4, y+1/2' 'x+1/2, -z-3/4, -y-1/4' 'x+1/2, z, y+1/2' '-z+1/2, x-1/4, y+1/4' 'z+1/4, x-1/4, -y+1/2' 'z+1/4, -x, y+1/4' '-z+1/2, -x, -y+1/2' 'y+1/4, -z, x+1/4' '-y+1/2, z-1/4, x+1/4' 'y+1/4, z-1/4, -x+1/2' '-y+1/2, -z, -x+1/2' 'x+1/4, y-1/4, -z+1/2' 'x+1/4, -y, z+1/4' '-x+1/2, y-1/4, z+1/4' '-x+1/2, -y+1/2, -z' 'z+1/2, -y-1/4, -x-3/4' '-z-1/4, y+1/2, -x-3/4' '-z-1/4, -y-1/4, x' 'z+1/2, y+1/2, x' '-y-1/4, -x-1/4, z' 'y+1/2, -x-1/4, -z-3/4' '-y-1/4, x+1/2, -z-3/4' 'y+1/2, x+1/2, z' '-x-1/4, z+1/2, -y-3/4' '-x-1/4, -z-1/4, y' 'x+1/2, -z-1/4, -y-3/4' 'x+1/2, z+1/2, y' '-z+1/2, x+1/4, y-1/4' 'z+1/4, x+1/4, -y' 'z+1/4, -x+1/2, y-1/4' '-z+1/2, -x+1/2, -y' 'y+1/4, -z+1/2, x-1/4' '-y+1/2, z+1/4, x-1/4' 'y+1/4, z+1/4, -x' '-y+1/2, -z+1/2, -x' 'x+1/4, y+1/4, -z' 'x+1/4, -y+1/2, z-1/4' '-x+1/2, y+1/4, z-1/4' _cell_length_a 10.4445(14) _cell_length_b 10.4445(14) _cell_length_c 10.4445(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1139.4(5) _cell_formula_units_Z 8 _cell_measurement_reflns_used 880 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 33.84 _cell_measurement_theta_min 5.52 _exptl_absorpt_coefficient_mu 30.524 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick 2015)' _exptl_crystal_colour 'brown' _exptl_crystal_density_diffrn 5.896 _exptl_crystal_density_meas . _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1741 _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_transmission_factor_max 0.6471 _exptl_transmission_factor_min 0.4363 _diffrn_reflns_av_R_equivalents 0.0435 _diffrn_reflns_av_unetI/netI 0.0236 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 883 _diffrn_reflns_point_group_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 33.849 _diffrn_reflns_theta_min 5.522 _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 120 _reflns_number_total 138 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'Bruker APEX2' _computing_data_collection 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 1.575 _refine_diff_density_min -0.575 _refine_diff_density_rms 0.167 _refine_ls_extinction_coef 0.00019(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 13 _refine_ls_number_reflns 138 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0283 _refine_ls_R_factor_gt 0.0212 _refine_ls_restrained_S_all 1.105 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0095P)^2^+8.3762P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0356 _olex2_refinement_description ; 1. Shared sites {Nb1, Ta1, W1} 2. Uiso/Uaniso restraints and constraints Uanis(Nb1) = Uanis(Ta1) = Uanis(W1) 3. Others Fixed Sof: Nb1(0.03333) Ta1(0.02083) W1(0.02917) ; _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Nb1 Nb 0.000000 0.000000 0.000000 0.0191(2) Uani 0.4 12 d S T P . . Ta1 Ta 0.000000 0.000000 0.000000 0.0191(2) Uani 0.25 12 d S T P . . W1 W 0.000000 0.000000 0.000000 0.0191(2) Uani 0.35 12 d S T P . . Cs1 Cs 0.375000 0.375000 0.375000 0.0355(5) Uani 0.829(6) 24 d S T P . . O1 O 0.375000 0.375000 0.0617(4) 0.0147(7) Uani 1 4 d S T P . . Na1 Na 0.500000 0.500000 0.500000 0.023(11) Uani 0.13(2) 12 d S T P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Nb1 0.0191(2) 0.0191(2) 0.0191(2) -0.00297(13) -0.00297(13) -0.00297(13) Ta1 0.0191(2) 0.0191(2) 0.0191(2) -0.00297(13) -0.00297(13) -0.00297(13) W1 0.0191(2) 0.0191(2) 0.0191(2) -0.00297(13) -0.00297(13) -0.00297(13) Cs1 0.0355(5) 0.0355(5) 0.0355(5) 0.000 0.000 0.000 O1 0.0158(12) 0.0158(12) 0.0127(18) 0.000 0.000 -0.0033(16) Na1 0.023(11) 0.023(11) 0.023(11) 0.006(10) 0.006(10) 0.006(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Nb1 O1 1.9555(14) 106_656 ? Nb1 O1 1.9555(14) 169 ? Nb1 O1 1.9555(14) 2_544 ? Nb1 O1 1.9555(14) 10_454 ? Nb1 O1 1.9555(14) 98_566 ? Nb1 O1 1.9555(14) 73_445 ? Nb1 Na1 3.6927(5) 52_345 ? Nb1 Na1 3.6927(5) 50_543 ? Nb1 Na1 3.6927(5) 74_534 ? Nb1 Na1 3.6927(5) 75_354 ? Nb1 Na1 3.6927(5) 27_453 ? Nb1 Na1 3.6927(5) 28_435 ? Cs1 O1 3.273(4) . ? Cs1 O1 3.273(4) 122_566 ? Cs1 O1 3.7515(9) 55_544 ? Cs1 O1 3.273(4) 179_665 ? Cs1 O1 3.7515(9) 35_445 ? Cs1 O1 3.273(4) 154_656 ? Cs1 O1 3.273(4) 127_566 ? Cs1 O1 3.273(4) 147_656 ? Cs1 Na1 2.2613(3) . ? Cs1 Na1 2.2613(3) 2_644 ? Cs1 Na1 2.2613(3) 4_446 ? Cs1 Na1 2.2613(3) 3_464 ? O1 Na1 2.698(3) 2_644 ? O1 Na1 2.698(3) 3_464 ? Na1 Na1 3.6927(5) 76_446 ? Na1 Na1 3.6927(5) 51_464 ? Na1 Na1 3.6927(5) 3_464 ? Na1 Na1 3.6927(5) 4_446 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Nb1 O1 180.0(2) 106_656 10_454 ? O1 Nb1 O1 90.34(16) 98_566 169 ? O1 Nb1 O1 89.66(16) 98_566 73_445 ? O1 Nb1 O1 89.66(16) 106_656 98_566 ? O1 Nb1 O1 89.66(16) 106_656 73_445 ? O1 Nb1 O1 90.34(16) 10_454 98_566 ? O1 Nb1 O1 89.66(16) 10_454 169 ? O1 Nb1 O1 90.34(16) 106_656 2_544 ? O1 Nb1 O1 89.66(16) 2_544 169 ? O1 Nb1 O1 89.66(16) 10_454 2_544 ? O1 Nb1 O1 90.34(16) 10_454 73_445 ? O1 Nb1 O1 180.0(2) 98_566 2_544 ? O1 Nb1 O1 90.34(16) 2_544 73_445 ? O1 Nb1 O1 90.34(16) 106_656 169 ? O1 Nb1 O1 180.0(2) 169 73_445 ? O1 Nb1 Na1 45.17(8) 2_544 75_354 ? O1 Nb1 Na1 90.0 98_566 50_543 ? O1 Nb1 Na1 90.0 106_656 75_354 ? O1 Nb1 Na1 45.17(8) 73_445 75_354 ? O1 Nb1 Na1 90.0 169 28_435 ? O1 Nb1 Na1 90.0 10_454 27_453 ? O1 Nb1 Na1 134.83(8) 98_566 75_354 ? O1 Nb1 Na1 134.83(8) 2_544 27_453 ? O1 Nb1 Na1 45.17(8) 169 50_543 ? O1 Nb1 Na1 134.83(8) 73_445 27_453 ? O1 Nb1 Na1 90.0 73_445 28_435 ? O1 Nb1 Na1 90.0 98_566 74_534 ? O1 Nb1 Na1 90.0 10_454 75_354 ? O1 Nb1 Na1 134.83(8) 169 74_534 ? O1 Nb1 Na1 45.17(8) 106_656 50_543 ? O1 Nb1 Na1 134.83(8) 169 75_354 ? O1 Nb1 Na1 45.17(8) 106_656 52_345 ? O1 Nb1 Na1 90.0 106_656 27_453 ? O1 Nb1 Na1 134.83(8) 10_454 52_345 ? O1 Nb1 Na1 45.17(8) 98_566 27_453 ? O1 Nb1 Na1 134.83(8) 98_566 52_345 ? O1 Nb1 Na1 45.17(8) 169 27_453 ? O1 Nb1 Na1 45.17(8) 2_544 52_345 ? O1 Nb1 Na1 134.83(8) 106_656 74_534 ? O1 Nb1 Na1 90.0 169 52_345 ? O1 Nb1 Na1 90.0 2_544 74_534 ? O1 Nb1 Na1 90.0 73_445 52_345 ? O1 Nb1 Na1 45.17(8) 73_445 74_534 ? O1 Nb1 Na1 134.83(8) 106_656 28_435 ? O1 Nb1 Na1 134.83(8) 10_454 50_543 ? O1 Nb1 Na1 45.17(8) 10_454 28_435 ? O1 Nb1 Na1 90.0 2_544 50_543 ? O1 Nb1 Na1 45.17(8) 98_566 28_435 ? O1 Nb1 Na1 134.83(8) 73_445 50_543 ? O1 Nb1 Na1 134.83(8) 2_544 28_435 ? O1 Nb1 Na1 45.17(8) 10_454 74_534 ? Na1 Nb1 Na1 120.0 52_345 74_534 ? Na1 Nb1 Na1 120.0 52_345 27_453 ? Na1 Nb1 Na1 60.0 27_453 50_543 ? Na1 Nb1 Na1 60.0 28_435 74_534 ? Na1 Nb1 Na1 120.0 28_435 50_543 ? Na1 Nb1 Na1 60.0 75_354 74_534 ? Na1 Nb1 Na1 120.0 28_435 75_354 ? Na1 Nb1 Na1 120.0 27_453 74_534 ? Na1 Nb1 Na1 60.0 52_345 50_543 ? Na1 Nb1 Na1 180.0 75_354 27_453 ? Na1 Nb1 Na1 120.0 75_354 50_543 ? Na1 Nb1 Na1 180.0 52_345 28_435 ? Na1 Nb1 Na1 180.0 74_534 50_543 ? Na1 Nb1 Na1 60.0 52_345 75_354 ? Na1 Nb1 Na1 60.0 28_435 27_453 ? O1 Cs1 O1 90.0 . 179_665 ? O1 Cs1 O1 79.84(6) 154_656 35_445 ? O1 Cs1 O1 134.109(11) 147_656 55_544 ? O1 Cs1 O1 90.0 . 154_656 ? O1 Cs1 O1 79.84(6) . 55_544 ? O1 Cs1 O1 180.0 179_665 154_656 ? O1 Cs1 O1 45.891(11) . 35_445 ? O1 Cs1 O1 180.0 . 127_566 ? O1 Cs1 O1 134.109(11) 147_656 35_445 ? O1 Cs1 O1 90.0 179_665 127_566 ? O1 Cs1 O1 45.891(11) 154_656 55_544 ? O1 Cs1 O1 45.891(11) 122_566 55_544 ? O1 Cs1 O1 180.0 147_656 122_566 ? O1 Cs1 O1 90.0 . 147_656 ? O1 Cs1 O1 100.16(6) 179_665 35_445 ? O1 Cs1 O1 90.0 179_665 147_656 ? O1 Cs1 O1 134.109(11) 127_566 35_445 ? O1 Cs1 O1 90.0 154_656 147_656 ? O1 Cs1 O1 45.891(11) 122_566 35_445 ? O1 Cs1 O1 90.0 127_566 147_656 ? O1 Cs1 O1 134.109(11) 179_665 55_544 ? O1 Cs1 O1 90.0 . 122_566 ? O1 Cs1 O1 100.16(6) 127_566 55_544 ? O1 Cs1 O1 90.0 179_665 122_566 ? O1 Cs1 O1 43.12(11) 35_445 55_544 ? O1 Cs1 O1 90.0 154_656 122_566 ? O1 Cs1 O1 90.0 154_656 127_566 ? O1 Cs1 O1 90.0 127_566 122_566 ? Na1 Cs1 O1 54.7 . 147_656 ? Na1 Cs1 O1 154.89(6) . 35_445 ? Na1 Cs1 O1 45.42(6) 4_446 55_544 ? Na1 Cs1 O1 125.3 4_446 147_656 ? Na1 Cs1 O1 54.7 4_446 154_656 ? Na1 Cs1 O1 125.3 3_464 147_656 ? Na1 Cs1 O1 54.7 4_446 127_566 ? Na1 Cs1 O1 54.7 2_644 147_656 ? Na1 Cs1 O1 84.16(4) 2_644 35_445 ? Na1 Cs1 O1 125.3 . . ? Na1 Cs1 O1 54.7 2_644 154_656 ? Na1 Cs1 O1 125.3 4_446 . ? Na1 Cs1 O1 84.16(4) 2_644 55_544 ? Na1 Cs1 O1 54.7 3_464 . ? Na1 Cs1 O1 125.3 2_644 127_566 ? Na1 Cs1 O1 54.7 2_644 . ? Na1 Cs1 O1 84.16(4) 4_446 35_445 ? Na1 Cs1 O1 125.3 . 122_566 ? Na1 Cs1 O1 125.3 . 154_656 ? Na1 Cs1 O1 54.7 4_446 122_566 ? Na1 Cs1 O1 125.3 3_464 154_656 ? Na1 Cs1 O1 54.7 3_464 122_566 ? Na1 Cs1 O1 154.89(6) . 55_544 ? Na1 Cs1 O1 125.3 2_644 122_566 ? Na1 Cs1 O1 84.16(4) 3_464 55_544 ? Na1 Cs1 O1 54.7 . 179_665 ? Na1 Cs1 O1 54.7 . 127_566 ? Na1 Cs1 O1 125.3 4_446 179_665 ? Na1 Cs1 O1 125.3 3_464 127_566 ? Na1 Cs1 O1 54.7 3_464 179_665 ? Na1 Cs1 O1 125.3 2_644 179_665 ? Na1 Cs1 O1 45.42(6) 3_464 35_445 ? Na1 Cs1 Na1 109.5 . 3_464 ? Na1 Cs1 Na1 109.5 . 4_446 ? Na1 Cs1 Na1 109.5 4_446 2_644 ? Na1 Cs1 Na1 109.5 3_464 2_644 ? Na1 Cs1 Na1 109.5 4_446 3_464 ? Na1 Cs1 Na1 109.5 . 2_644 ? Nb1 O1 Nb1 141.5(2) 76_445 73 ? Nb1 O1 Cs1 109.23(11) 76_445 . ? Nb1 O1 Cs1 93.329(1) 76_445 121_655 ? Nb1 O1 Cs1 93.329(1) 73 121_655 ? Nb1 O1 Cs1 109.23(11) 73 . ? Nb1 O1 Cs1 93.329(1) 76_445 145_565 ? Nb1 O1 Cs1 93.329(1) 73 145_565 ? Nb1 O1 Na1 103.90(7) 76_445 2_644 ? Nb1 O1 Na1 103.90(7) 73 3_464 ? Nb1 O1 Na1 103.90(7) 76_445 3_464 ? Nb1 O1 Na1 103.90(7) 73 2_644 ? Cs1 O1 Cs1 79.84(6) . 121_655 ? Cs1 O1 Cs1 159.69(12) 145_565 121_655 ? Cs1 O1 Cs1 79.84(6) . 145_565 ? Na1 O1 Cs1 36.657(2) 3_464 145_565 ? Na1 O1 Cs1 43.19(6) 2_644 . ? Na1 O1 Cs1 43.19(6) 3_464 . ? Na1 O1 Cs1 123.03(12) 2_644 145_565 ? Na1 O1 Cs1 36.657(2) 2_644 121_655 ? Na1 O1 Cs1 123.03(12) 3_464 121_655 ? Na1 O1 Na1 86.37(12) 3_464 2_644 ? Cs1 Na1 Cs1 180.0 97_666 . ? Cs1 Na1 O1 97.92(6) . 51_464 ? Cs1 Na1 O1 97.92(6) 97_666 127_566 ? Cs1 Na1 O1 82.08(6) . 179_665 ? Cs1 Na1 O1 82.08(6) . 127_566 ? Cs1 Na1 O1 82.08(6) 97_666 51_464 ? Cs1 Na1 O1 97.92(6) . 83_446 ? Cs1 Na1 O1 97.92(6) 97_666 179_665 ? Cs1 Na1 O1 97.92(6) . 31_644 ? Cs1 Na1 O1 82.08(6) 97_666 83_446 ? Cs1 Na1 O1 97.92(6) 97_666 147_656 ? Cs1 Na1 O1 82.08(6) . 147_656 ? Cs1 Na1 O1 82.08(6) 97_666 31_644 ? Cs1 Na1 Na1 35.3 97_666 76_446 ? Cs1 Na1 Na1 35.3 97_666 51_464 ? Cs1 Na1 Na1 35.3 . 3_464 ? Cs1 Na1 Na1 144.7 . 76_446 ? Cs1 Na1 Na1 144.7 97_666 3_464 ? Cs1 Na1 Na1 144.7 97_666 4_446 ? Cs1 Na1 Na1 35.3 . 4_446 ? Cs1 Na1 Na1 144.7 . 51_464 ? O1 Na1 O1 180.0 127_566 31_644 ? O1 Na1 O1 61.87(3) 51_464 179_665 ? O1 Na1 O1 61.87(3) 31_644 179_665 ? O1 Na1 O1 61.87(3) 127_566 83_446 ? O1 Na1 O1 61.87(3) 31_644 147_656 ? O1 Na1 O1 118.13(3) 31_644 83_446 ? O1 Na1 O1 180.0 147_656 51_464 ? O1 Na1 O1 61.87(3) 147_656 83_446 ? O1 Na1 O1 118.13(3) 127_566 147_656 ? O1 Na1 O1 118.13(3) 51_464 83_446 ? O1 Na1 O1 118.13(3) 127_566 179_665 ? O1 Na1 O1 180.0 179_665 83_446 ? O1 Na1 O1 118.13(3) 147_656 179_665 ? O1 Na1 O1 118.13(3) 31_644 51_464 ? O1 Na1 O1 61.87(3) 127_566 51_464 ? O1 Na1 Na1 80.02(5) 147_656 76_446 ? O1 Na1 Na1 99.98(5) 83_446 76_446 ? O1 Na1 Na1 99.98(5) 51_464 51_464 ? O1 Na1 Na1 46.81(6) 127_566 4_446 ? O1 Na1 Na1 46.81(6) 179_665 3_464 ? O1 Na1 Na1 99.98(5) 147_656 3_464 ? O1 Na1 Na1 46.81(6) 83_446 51_464 ? O1 Na1 Na1 99.98(5) 147_656 4_446 ? O1 Na1 Na1 80.02(5) 31_644 3_464 ? O1 Na1 Na1 80.02(5) 51_464 4_446 ? O1 Na1 Na1 80.02(5) 147_656 51_464 ? O1 Na1 Na1 99.98(5) 179_665 4_446 ? O1 Na1 Na1 133.19(6) 179_665 51_464 ? O1 Na1 Na1 80.02(5) 83_446 4_446 ? O1 Na1 Na1 80.02(5) 179_665 76_446 ? O1 Na1 Na1 99.98(5) 51_464 76_446 ? O1 Na1 Na1 99.98(5) 127_566 3_464 ? O1 Na1 Na1 80.02(5) 51_464 3_464 ? O1 Na1 Na1 133.19(6) 127_566 76_446 ? O1 Na1 Na1 80.02(5) 127_566 51_464 ? O1 Na1 Na1 46.81(6) 31_644 76_446 ? O1 Na1 Na1 133.19(6) 83_446 3_464 ? O1 Na1 Na1 99.98(5) 31_644 51_464 ? O1 Na1 Na1 133.19(6) 31_644 4_446 ? Na1 Na1 Na1 180.0 76_446 4_446 ? Na1 Na1 Na1 60.0 4_446 3_464 ? Na1 Na1 Na1 120.0 76_446 3_464 ? Na1 Na1 Na1 60.0 76_446 51_464 ? Na1 Na1 Na1 180.0 51_464 3_464 ? Na1 Na1 Na1 120.0 4_446 51_464 ? _shelx_res_file ; TITL Cesiokenopyrochlore in Fd-3m cesiokenopyrochlore.res created by SHELXL-2018/3 at 15:02:13 on 23-May-2020 CELL 0.71073 10.4445 10.4445 10.4445 90 90 90 ZERR 8.00064 0.0014 0.0014 0.0014 0 0 0 LATT 4 SYMM -Z,0.75+Y,0.75+X SYMM 0.75+Z,-Y,0.75+X SYMM 0.75+Z,0.75+Y,-X SYMM -Z,-Y,-X SYMM 0.75+Y,0.75+X,-Z SYMM -Y,0.75+X,0.75+Z SYMM 0.75+Y,-X,0.75+Z SYMM -Y,-X,-Z SYMM 0.75+X,-Z,0.75+Y SYMM 0.75+X,0.75+Z,-Y SYMM -X,0.75+Z,0.75+Y SYMM -X,-Z,-Y SYMM +Z,0.25-X,0.25-Y SYMM 0.25-Z,0.25-X,+Y SYMM 0.25-Z,+X,0.25-Y SYMM +Z,+X,+Y SYMM 0.25-Y,+Z,0.25-X SYMM +Y,0.25-Z,0.25-X SYMM 0.25-Y,0.25-Z,+X SYMM +Y,+Z,+X SYMM 0.25-X,0.25-Y,+Z SYMM 0.25-X,+Y,0.25-Z SYMM +X,0.25-Y,0.25-Z SFAC Cs Na Nb O Ta W UNIT 6.63 2.11 6.4 48 4 5.6 EADP Nb1 Ta1 W1 EXYZ Nb1 Ta1 W1 L.S. 20 PLAN 20 fmap 2 acta OMIT -4 68 REM REM REM WGHT 0.009500 8.376200 EXTI 0.000190 FVAR 0.03462 NB1 3 0.000000 0.000000 0.000000 10.03333 0.01914 0.01914 = 0.01914 -0.00297 -0.00297 -0.00297 TA1 5 0.000000 0.000000 0.000000 10.02083 0.01914 0.01914 = 0.01914 -0.00297 -0.00297 -0.00297 W1 6 0.000000 0.000000 0.000000 10.02917 0.01914 0.01914 = 0.01914 -0.00297 -0.00297 -0.00297 CS1 1 0.375000 0.375000 0.375000 0.03453 0.03554 0.03554 = 0.03554 0.00000 0.00000 0.00000 O1 4 0.375000 0.375000 0.061666 10.25000 0.01576 0.01576 = 0.01267 0.00000 0.00000 -0.00334 NA1 2 0.500000 0.500000 0.500000 0.01100 0.02299 0.02299 = 0.02299 0.00586 0.00586 0.00586 HKLF 4 REM Cesiokenopyrochlore in Fd-3m REM wR2 = 0.0356, GooF = S = 1.105, Restrained GooF = 1.105 for all data REM R1 = 0.0212 for 120 Fo > 4sig(Fo) and 0.0283 for all 138 data REM 13 parameters refined using 0 restraints END WGHT 0.0095 8.3766 REM Highest difference peak 1.575, deepest hole -0.575, 1-sigma level 0.167 Q1 1 0.3750 0.3750 -0.1250 10.04167 0.05 1.58 Q2 1 0.2749 0.4751 0.4751 10.16667 0.05 1.02 Q3 1 0.4140 0.4140 0.4140 10.16667 0.05 0.63 Q4 1 0.4642 0.3364 0.4136 10.50000 0.05 0.56 Q5 1 0.3427 0.4073 0.0213 10.50000 0.05 0.55 Q6 1 0.5221 0.3750 0.3750 10.25000 0.05 0.50 Q7 1 0.3668 0.4080 -0.0089 11.00000 0.05 0.44 Q8 1 0.4737 0.2763 0.0462 10.50000 0.05 0.41 Q9 1 0.5461 0.4539 0.5000 10.50000 0.05 0.35 Q10 1 0.3581 0.3116 0.1642 11.00000 0.05 0.32 Q11 1 0.3973 0.3052 -0.0112 11.00000 0.05 0.31 Q12 1 0.4341 0.3437 0.0375 11.00000 0.05 0.31 Q13 1 0.4292 0.2327 0.0698 11.00000 0.05 0.30 Q14 1 0.4789 0.4789 0.5660 10.50000 0.05 0.30 Q15 1 0.3750 0.3750 0.1928 10.25000 0.05 0.30 Q16 1 0.4095 0.4095 0.0971 10.50000 0.05 0.29 Q17 1 0.3353 0.2849 0.2001 11.00000 0.05 0.28 Q18 1 0.2683 0.4817 0.0908 10.50000 0.05 0.27 Q19 1 0.4433 0.3825 0.0739 11.00000 0.05 0.27 Q20 1 0.3473 0.3243 0.1358 11.00000 0.05 0.26 ; _shelx_res_checksum 64441 _shelx_hkl_file ; -2 0 -2 82.83 1.96 -2 2 -2 684.21 11.31 -1 -1 -3 423.13 7.10 -3 1 -1 423.00 7.13 -1 1 -3 405.62 7.13 -3 -1 -3 9.71 0.89 -3 1 -3 9.67 0.89 -3 3 -1 5.26 0.69 1 -3 -3 8.82 1.01 3 -3 -1 8.59 0.95 -3 3 -3 455.92 8.22 3 -3 -3 449.84 8.16 -4 0 0 126.90 2.67 0 0 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51.43 2.45 5 -5 -1 51.99 2.40 -5 1 -5 57.85 2.23 -3 -5 -5 126.51 3.17 5 -5 3 126.79 3.46 -5 5 3 130.03 2.87 -5 3 -5 126.73 3.63 -3 5 -5 136.82 3.79 3 -5 -5 134.73 4.00 5 -5 -3 130.36 3.84 -5 5 -3 120.21 3.54 -5 5 -5 57.91 2.54 -6 0 0 0.05 0.43 0 0 -6 0.51 0.44 2 0 -6 87.79 2.01 0 -6 -2 90.45 3.03 -2 0 -6 84.86 2.50 -6 2 0 92.51 2.36 6 -4 0 1.23 0.96 0 -6 -4 0.14 1.06 -4 0 -6 0.57 0.70 -6 4 0 0.09 0.54 -6 0 -2 71.88 2.30 0 2 -6 74.39 2.16 -6 2 2 423.45 7.03 -2 -2 -6 417.25 7.70 2 2 -6 407.14 7.27 -6 2 -2 412.97 7.80 -2 2 -6 410.22 7.87 2 -6 -2 399.84 7.90 -6 4 2 24.95 1.20 6 -4 2 29.45 1.59 -4 -2 -6 27.98 1.70 -2 -6 -4 31.74 1.82 -4 2 -6 30.12 1.84 6 -4 -2 24.10 1.93 2 -6 -4 30.79 2.24 -6 4 -2 31.38 1.70 -6 0 -4 0.42 0.61 4 -6 0 2.11 1.21 0 4 -6 -0.27 0.66 4 -6 -2 23.48 1.97 -6 2 -4 26.19 1.75 -4 6 -2 28.18 1.75 -2 4 -6 28.10 1.66 6 -4 4 -0.62 0.85 -4 -6 -4 -0.07 0.88 -6 4 -4 -0.14 0.74 -4 6 -4 0.20 0.81 4 -6 -4 1.33 1.14 -4 4 -6 -0.51 0.77 -6 0 -6 54.00 2.31 -6 6 0 50.90 2.05 0 -6 -6 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