data_altaijc1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Fe0.25 Li Mn0.75 O4 P' _chemical_formula_weight 157.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Li' 'Li' -0.0003 0.0001 '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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, -y, z+1/2' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, y, -z-1/2' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 4.7340(9) _cell_length_b 10.423(2) _cell_length_c 6.0940(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 300.69(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.470 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 301 _exptl_absorpt_coefficient_mu 4.895 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 1653 _diffrn_reflns_av_R_equivalents 0.0223 _diffrn_reflns_av_sigmaI/netI 0.0230 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 3.91 _diffrn_reflns_theta_max 32.58 _reflns_number_total 548 _reflns_number_gt 492 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.1300P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 548 _refine_ls_number_parameters 42 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0260 _refine_ls_R_factor_gt 0.0219 _refine_ls_wR_factor_ref 0.0580 _refine_ls_wR_factor_gt 0.0569 _refine_ls_goodness_of_fit_ref 0.949 _refine_ls_restrained_S_all 0.949 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Li1 Li 0.0000 0.0000 0.0000 0.0141(18) Uani 0.86(3) 2 d SP . . Mn2 Mn 0.97198(8) 0.28175(3) 0.2500 0.00810(13) Uani 0.990(3) 2 d SP . . P P 0.41030(12) 0.09283(6) 0.2500 0.00756(17) Uani 1 2 d S . . O1 O 0.7318(4) 0.09712(17) 0.2500 0.0114(4) Uani 1 2 d S . . O2 O 0.2106(3) 0.45591(16) 0.2500 0.0101(3) Uani 1 2 d S . . O3 O 0.2784(2) 0.16211(12) 0.0490(2) 0.0103(3) Uani 1 1 d . . . 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 Li1 0.015(3) 0.016(3) 0.011(3) -0.0008(19) -0.0062(18) -0.0059(18) Mn2 0.00910(19) 0.00719(19) 0.0080(2) 0.000 0.000 0.00057(12) P 0.0071(3) 0.0074(3) 0.0081(3) 0.000 0.000 0.0002(2) O1 0.0076(7) 0.0123(8) 0.0143(8) 0.000 0.000 -0.0001(6) O2 0.0090(7) 0.0079(7) 0.0134(8) 0.000 0.000 0.0015(6) O3 0.0093(5) 0.0126(6) 0.0089(6) 0.0028(5) -0.0001(4) 0.0017(4) _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 Li1 O2 2.0997(12) 6_655 ? Li1 O2 2.0997(12) 2_455 ? Li1 O3 2.1635(13) 5 ? Li1 O3 2.1635(13) . ? Li1 O1 2.2265(13) 1_455 ? Li1 O1 2.2265(13) 5_655 ? Li1 P 2.6514(6) 5 ? Li1 P 2.6514(6) . ? Li1 Li1 3.0470(6) 3_554 ? Li1 Li1 3.0470(6) 3 ? Li1 Mn2 3.3110(6) 5_655 ? Li1 Mn2 3.3110(6) 1_455 ? Mn2 O3 2.1221(12) 2 ? Mn2 O3 2.1221(12) 8_666 ? Mn2 O2 2.1382(18) 1_655 ? Mn2 O1 2.2351(19) . ? Mn2 O3 2.2712(13) 7_656 ? Mn2 O3 2.2712(13) 1_655 ? Mn2 P 2.8606(8) 1_655 ? Mn2 Li1 3.3110(6) 1_655 ? Mn2 Li1 3.3110(6) 3_655 ? P O1 1.5228(18) . ? P O2 1.5377(18) 6_655 ? P O3 1.5528(12) . ? P O3 1.5528(12) 7_556 ? P Li1 2.6514(6) 3 ? P Mn2 2.8606(8) 1_455 ? O1 Li1 2.2265(13) 3_655 ? O1 Li1 2.2265(13) 1_655 ? O2 P 1.5377(18) 6_665 ? O2 Li1 2.0997(12) 4 ? O2 Li1 2.0997(12) 2 ? O2 Mn2 2.1382(17) 1_455 ? O3 Mn2 2.1221(12) 2_455 ? O3 Mn2 2.2712(13) 1_455 ? 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 O2 Li1 O2 180.00(9) 6_655 2_455 ? O2 Li1 O3 109.07(6) 6_655 5 ? O2 Li1 O3 70.93(6) 2_455 5 ? O2 Li1 O3 70.93(6) 6_655 . ? O2 Li1 O3 109.07(6) 2_455 . ? O3 Li1 O3 180.00(4) 5 . ? O2 Li1 O1 88.57(5) 6_655 1_455 ? O2 Li1 O1 91.43(5) 2_455 1_455 ? O3 Li1 O1 95.87(6) 5 1_455 ? O3 Li1 O1 84.13(6) . 1_455 ? O2 Li1 O1 91.43(5) 6_655 5_655 ? O2 Li1 O1 88.57(5) 2_455 5_655 ? O3 Li1 O1 84.13(6) 5 5_655 ? O3 Li1 O1 95.87(6) . 5_655 ? O1 Li1 O1 180.00(11) 1_455 5_655 ? O2 Li1 P 144.58(5) 6_655 5 ? O2 Li1 P 35.42(5) 2_455 5 ? O3 Li1 P 35.85(3) 5 5 ? O3 Li1 P 144.15(3) . 5 ? O1 Li1 P 98.13(4) 1_455 5 ? O1 Li1 P 81.87(4) 5_655 5 ? O2 Li1 P 35.42(5) 6_655 . ? O2 Li1 P 144.58(5) 2_455 . ? O3 Li1 P 144.15(3) 5 . ? O3 Li1 P 35.85(3) . . ? O1 Li1 P 81.87(4) 1_455 . ? O1 Li1 P 98.13(4) 5_655 . ? P Li1 P 180.0 5 . ? O2 Li1 Li1 136.52(3) 6_655 3_554 ? O2 Li1 Li1 43.48(3) 2_455 3_554 ? O3 Li1 Li1 82.06(3) 5 3_554 ? O3 Li1 Li1 97.94(3) . 3_554 ? O1 Li1 Li1 133.18(3) 1_455 3_554 ? O1 Li1 Li1 46.82(3) 5_655 3_554 ? P Li1 Li1 54.928(10) 5 3_554 ? P Li1 Li1 125.072(10) . 3_554 ? O2 Li1 Li1 43.48(3) 6_655 3 ? O2 Li1 Li1 136.52(3) 2_455 3 ? O3 Li1 Li1 97.94(3) 5 3 ? O3 Li1 Li1 82.06(3) . 3 ? O1 Li1 Li1 46.82(3) 1_455 3 ? O1 Li1 Li1 133.18(3) 5_655 3 ? P Li1 Li1 125.072(10) 5 3 ? P Li1 Li1 54.928(10) . 3 ? Li1 Li1 Li1 180.0 3_554 3 ? O2 Li1 Mn2 96.52(4) 6_655 5_655 ? O2 Li1 Mn2 83.48(4) 2_455 5_655 ? O3 Li1 Mn2 42.96(3) 5 5_655 ? O3 Li1 Mn2 137.04(3) . 5_655 ? O1 Li1 Mn2 137.81(5) 1_455 5_655 ? O1 Li1 Mn2 42.19(5) 5_655 5_655 ? P Li1 Mn2 56.033(15) 5 5_655 ? P Li1 Mn2 123.967(15) . 5_655 ? Li1 Li1 Mn2 62.604(7) 3_554 5_655 ? Li1 Li1 Mn2 117.396(7) 3 5_655 ? O2 Li1 Mn2 83.48(4) 6_655 1_455 ? O2 Li1 Mn2 96.52(4) 2_455 1_455 ? O3 Li1 Mn2 137.04(3) 5 1_455 ? O3 Li1 Mn2 42.96(3) . 1_455 ? O1 Li1 Mn2 42.19(5) 1_455 1_455 ? O1 Li1 Mn2 137.81(5) 5_655 1_455 ? P Li1 Mn2 123.967(15) 5 1_455 ? P Li1 Mn2 56.033(15) . 1_455 ? Li1 Li1 Mn2 117.396(7) 3_554 1_455 ? Li1 Li1 Mn2 62.604(7) 3 1_455 ? Mn2 Li1 Mn2 180.000(14) 5_655 1_455 ? O3 Mn2 O3 118.35(7) 2 8_666 ? O3 Mn2 O2 89.66(4) 2 1_655 ? O3 Mn2 O2 89.66(4) 8_666 1_655 ? O3 Mn2 O1 91.02(4) 2 . ? O3 Mn2 O1 91.02(4) 8_666 . ? O2 Mn2 O1 178.67(6) 1_655 . ? O3 Mn2 O3 152.90(5) 2 7_656 ? O3 Mn2 O3 87.95(3) 8_666 7_656 ? O2 Mn2 O3 97.39(5) 1_655 7_656 ? O1 Mn2 O3 81.50(5) . 7_656 ? O3 Mn2 O3 87.95(3) 2 1_655 ? O3 Mn2 O3 152.90(5) 8_666 1_655 ? O2 Mn2 O3 97.39(5) 1_655 1_655 ? O1 Mn2 O3 81.50(5) . 1_655 ? O3 Mn2 O3 65.26(6) 7_656 1_655 ? O3 Mn2 P 120.21(4) 2 1_655 ? O3 Mn2 P 120.21(4) 8_666 1_655 ? O2 Mn2 P 101.60(5) 1_655 1_655 ? O1 Mn2 P 77.07(5) . 1_655 ? O3 Mn2 P 32.74(3) 7_656 1_655 ? O3 Mn2 P 32.74(3) 1_655 1_655 ? O3 Mn2 Li1 82.34(4) 2 1_655 ? O3 Mn2 Li1 131.07(4) 8_666 1_655 ? O2 Mn2 Li1 137.04(3) 1_655 1_655 ? O1 Mn2 Li1 41.99(3) . 1_655 ? O3 Mn2 Li1 74.67(3) 7_656 1_655 ? O3 Mn2 Li1 40.48(3) 1_655 1_655 ? P Mn2 Li1 50.239(13) 1_655 1_655 ? O3 Mn2 Li1 131.07(4) 2 3_655 ? O3 Mn2 Li1 82.34(4) 8_666 3_655 ? O2 Mn2 Li1 137.04(3) 1_655 3_655 ? O1 Mn2 Li1 41.99(3) . 3_655 ? O3 Mn2 Li1 40.48(3) 7_656 3_655 ? O3 Mn2 Li1 74.67(3) 1_655 3_655 ? P Mn2 Li1 50.239(13) 1_655 3_655 ? Li1 Mn2 Li1 54.792(14) 1_655 3_655 ? O1 P O2 113.54(10) . 6_655 ? O1 P O3 112.85(6) . . ? O2 P O3 106.37(6) 6_655 . ? O1 P O3 112.85(6) . 7_556 ? O2 P O3 106.37(6) 6_655 7_556 ? O3 P O3 104.12(10) . 7_556 ? O1 P Li1 137.99(4) . . ? O2 P Li1 52.31(4) 6_655 . ? O3 P Li1 54.68(5) . . ? O3 P Li1 109.16(5) 7_556 . ? O1 P Li1 137.99(4) . 3 ? O2 P Li1 52.31(4) 6_655 3 ? O3 P Li1 109.16(5) . 3 ? O3 P Li1 54.68(5) 7_556 3 ? Li1 P Li1 70.14(2) . 3 ? O1 P Mn2 134.82(8) . 1_455 ? O2 P Mn2 111.64(7) 6_655 1_455 ? O3 P Mn2 52.28(5) . 1_455 ? O3 P Mn2 52.28(5) 7_556 1_455 ? Li1 P Mn2 73.728(19) . 1_455 ? Li1 P Mn2 73.728(19) 3 1_455 ? P O1 Li1 123.82(7) . 3_655 ? P O1 Li1 123.82(7) . 1_655 ? Li1 O1 Li1 86.35(6) 3_655 1_655 ? P O1 Mn2 122.26(10) . . ? Li1 O1 Mn2 95.82(6) 3_655 . ? Li1 O1 Mn2 95.82(6) 1_655 . ? P O2 Li1 92.28(7) 6_665 4 ? P O2 Li1 92.28(7) 6_665 2 ? Li1 O2 Li1 93.03(7) 4 2 ? P O2 Mn2 126.24(9) 6_665 1_455 ? Li1 O2 Mn2 122.04(5) 4 1_455 ? Li1 O2 Mn2 122.04(5) 2 1_455 ? P O3 Mn2 129.18(7) . 2_455 ? P O3 Li1 89.47(6) . . ? Mn2 O3 Li1 111.09(6) 2_455 . ? P O3 Mn2 94.99(6) . 1_455 ? Mn2 O3 Mn2 125.98(6) 2_455 1_455 ? Li1 O3 Mn2 96.56(5) . 1_455 ? _diffrn_measured_fraction_theta_max 0.924 _diffrn_reflns_theta_full 32.58 _diffrn_measured_fraction_theta_full 0.924 _refine_diff_density_max 0.659 _refine_diff_density_min -0.508 _refine_diff_density_rms 0.116