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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_global _audit_creation_method 'Jana2006 Version : 19/04/2017' _publ_requested_journal 'Acta Crystallographica Section B' _journal_date_recd_electronic 2019-06-17 _journal_date_accepted 2019-12-04 _journal_coeditor_code DK5087SUP1 _journal_techeditor_code B191639 _iucr_compatibility_tag ACTA95 _journal_paper_category FA _journal_name_full 'Acta Crystallographica Section B' _journal_year 2020 _journal_volume 76 _journal_issue 1 _journal_page_first 76 _journal_page_last 84 _journal_paper_doi https://doi.org/10.1107/S2052520619016391 _audit_update_record '2019-12-05 # Formatted by IUCr publCIF' _publ_contact_author_name 'Ooishi, Atsushi' _publ_contact_author_address ;Science and Innovation Center Mitsubishi Chemical Corporation 1000 Kamoshida-cho Aoba-ku Yokohama Kanagawa 227-8502 Japan ; _publ_contact_author_email ooishi.atsushi.mv@m-chemical.co.jp loop_ _publ_author_name _publ_author_address 'Ooishi, Atsushi' ;Science and Innovation Center Mitsubishi Chemical Corporation 1000 Kamoshida-cho Aoba-ku Yokohama Kanagawa 227-8502 Japan ; 'Michiue, Yuichi' ;Research Center for Functional Materials National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Funahashi, Shiro' ;Sialon Group National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Takeda, Takashi' ;Sialon Group National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Hirosaki, Naoto' ;Sialon Group National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; _publ_section_title ;Compositely modulated structures of phosphor materials Sr~x~Li~2+x~Al~2-x~O~4~:Eu^2+^ ; data_I_3d _chemical_formula_sum 'Sr0.8333 Al1.1667 Li2.8333 O4' _chemical_formula_weight 188.2 _chemical_absolute_configuration ? _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'P 4/n' _space_group_name_Hall '-P 4a' _space_group_IT_number 85 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 -y+1/2,x+1/2,z 4 y+1/2,-x+1/2,z 5 -x+1/2,-y+1/2,-z 6 x+1/2,y+1/2,-z 7 y,-x,-z 8 -y,x,-z _cell_length_a 7.8733(4) _cell_length_b 7.8733(4) _cell_length_c 19.0635(19) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1181.72(15) _cell_formula_units_Z 12 _cell_measurement_reflns_used 28522 _cell_measurement_theta_min 1.07 _cell_measurement_theta_max 35.72 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 3.173 _exptl_crystal_F_000 1048 _exptl_absorpt_coefficient_mu 11.58 _exptl_crystal_description irregular _exptl_crystal_size_max 0.013 _exptl_crystal_size_mid 0.012 _exptl_crystal_size_min 0.007 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_absorpt_correction_T_min 0.8139 _exptl_absorpt_correction_T_max 0.8625 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device 'area detector' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_reflns_number 28522 _diffrn_reflns_theta_min 1.07 _diffrn_reflns_theta_max 35.72 _diffrn_reflns_theta_full 35.72 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.0561 _diffrn_reflns_av_unetI/netI 0.0291 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 2758 _reflns_number_gt 898 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0382 _refine_ls_wR_factor_gt 0.0420 _refine_ls_R_factor_all 0.1346 _refine_ls_wR_factor_ref 0.0484 _refine_ls_goodness_of_fit_ref 1.84 _refine_ls_goodness_of_fit_gt 2.96 _refine_ls_number_reflns 2758 _refine_ls_number_parameters 138 _refine_ls_number_constraints 62 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.000004I^2^) _refine_ls_shift/su_max 0.0080 _refine_ls_shift/su_mean 0.0020 _refine_diff_density_max 2.97 _refine_diff_density_min -3.08 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Li -0.0003 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr 0 0.5 -0.02698(12) Uani 0.0259(5) 2 1 d ? ? ? Sr2b Sr 0 0.5 0.15286(19) Uani 0.0275(8) 2 0.653(7) d ? ? ? Sr2a Sr 0 0.5 0.2567(2) Uani 0.0193(10) 2 0.299(9) d ? ? ? Sr3b Sr 0 0.5 0.3059(13) Uani 0.076(9) 2 0.176(12) d ? ? ? Sr3a Sr 0 0.5 0.43643(14) Uani 0.0261(6) 2 0.872(4) d ? ? ? Sr4 Sr 0 0.5 0.61806(11) Uani 0.0176(4) 2 1 d ? ? ? Sr5 Sr 0 0.5 0.79350(12) Uani 0.0136(2) 2 1 d ? ? ? Al1 Al 0.1916(3) 1.1506(4) 0.2921(3) Uani 0.0142(8) 8 0.523(6) d ? ? ? Al2 Al 0.3068(5) 1.3504(5) -0.1236(2) Uani 0.0036(11) 8 0.387(8) d ? ? ? Al3 Al 0.6918(6) 0.6450(6) 0.5394(3) Uani 0.0084(13) 8 0.328(7) d ? ? ? Al4 Al 0.3222(8) 1.3622(8) 0.0443(3) Uani 0.0287(19) 8 0.276(7) d ? ? ? Al5 Al -0.1398(10) 1.1828(8) 0.3738(4) Uani 0.0150(18) 8 0.144(8) d ? ? ? Al6 Al -0.1340(9) 1.1615(10) 0.2076(8) Uani 0.042(2) 8 0.092(16) d ? ? ? Li1 Li 0.1916(3) 1.1506(4) 0.2921(3) Uani 0.0142(8) 8 0.477(6) d ? ? ? Li2 Li 0.3068(5) 1.3504(5) -0.1236(2) Uani 0.0036(11) 8 0.613(8) d ? ? ? Li3 Li 0.6918(6) 0.6450(6) 0.5394(3) Uani 0.0084(13) 8 0.672(7) d ? ? ? Li4 Li 0.3222(8) 1.3622(8) 0.0443(3) Uani 0.0287(19) 8 0.724(7) d ? ? ? Li5 Li -0.1398(10) 1.1828(8) 0.3738(4) Uani 0.0150(18) 8 0.856(8) d ? ? ? Li6 Li -0.1340(9) 1.1615(10) 0.2076(8) Uani 0.042(2) 8 0.908(16) d ? ? ? O1 O 0.0992(5) 1.2237(5) 0.2086(5) Uani 0.0167(11) 8 1 d ? ? ? O2 O 0.0975(7) 1.2306(8) 0.3744(4) Uani 0.0218(19) 8 1 d ? ? ? O3 O 0.4062(7) 1.2606(8) -0.0443(4) Uani 0.026(2) 8 1 d ? ? ? O4 O 0.4144(7) 1.2526(8) 0.1221(4) Uani 0.0193(18) 8 1 d ? ? ? O5 O 0.4172(5) 1.2504(5) 0.2928(5) Uani 0.0198(12) 8 1 d ? ? ? O6 O 0.5897(7) 0.7426(8) 0.4617(4) Uani 0.0223(18) 8 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sr1 Sr 0.0183(5) 0.0183(5) 0.0412(12) 0 0 0 Sr2b Sr 0.0193(11) 0.0193(11) 0.044(2) 0 0 0 Sr2a Sr 0.0207(15) 0.0207(15) 0.017(2) 0 0 0 Sr3b Sr 0.031(2) 0.031(2) 0.17(3) 0 0 0 Sr3a Sr 0.0178(7) 0.0178(7) 0.0427(14) 0 0 0 Sr4 Sr 0.0151(5) 0.0151(5) 0.0228(9) 0 0 0 Sr5 Sr 0.0145(3) 0.0145(3) 0.0117(4) 0 0 0 Al1 Al 0.0166(14) 0.0168(14) 0.0093(12) 0.0056(10) 0.001(2) 0.000(2) Al2 Al 0.0032(19) 0.0048(19) 0.003(2) -0.0026(15) 0.0001(17) -0.0020(17) Al3 Al 0.007(2) 0.009(2) 0.009(2) -0.0002(17) -0.0036(19) -0.001(2) Al4 Al 0.053(4) 0.021(3) 0.012(3) 0.018(3) 0.002(2) 0.000(2) Al5 Al 0.014(3) 0.010(2) 0.021(4) 0.0011(19) 0.001(3) -0.008(2) Al6 Al 0.021(3) 0.088(5) 0.018(3) -0.022(3) -0.008(6) 0.006(7) Li1 Li 0.0166(14) 0.0168(14) 0.0093(12) 0.0056(10) 0.001(2) 0.000(2) Li2 Li 0.0032(19) 0.0048(19) 0.003(2) -0.0026(15) 0.0001(17) -0.0020(17) Li3 Li 0.007(2) 0.009(2) 0.009(2) -0.0002(17) -0.0036(19) -0.001(2) Li4 Li 0.053(4) 0.021(3) 0.012(3) 0.018(3) 0.002(2) 0.000(2) Li5 Li 0.014(3) 0.010(2) 0.021(4) 0.0011(19) 0.001(3) -0.008(2) Li6 Li 0.021(3) 0.088(5) 0.018(3) -0.022(3) -0.008(6) 0.006(7) O1 O 0.0101(18) 0.0192(19) 0.0209(19) 0.0020(14) -0.002(3) 0.001(3) O2 O 0.012(3) 0.032(4) 0.022(3) 0.001(3) 0.002(3) -0.008(3) O3 O 0.015(3) 0.039(4) 0.024(3) 0.002(3) -0.004(3) 0.012(4) O4 O 0.018(3) 0.032(4) 0.008(3) 0.011(3) 0.000(3) -0.002(3) O5 O 0.021(2) 0.026(2) 0.0122(18) 0.0075(17) 0.000(4) 0.002(4) O6 O 0.016(3) 0.036(4) 0.015(3) 0.007(3) -0.003(3) 0.008(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Al1 O1 ? ? 1.844(10) ? Al1 O2 ? ? 1.845(9) ? Al1 O5 ? ? 1.942(5) ? Al1 O5 ? 3_655 1.893(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Al1 O2 ? ? ? 118.0(3) ? O1 Al1 O5 ? ? ? 103.9(3) ? O1 Al1 O5 ? ? 3_655 113.8(4) ? O2 Al1 O5 ? ? ? 102.9(4) ? O2 Al1 O5 ? ? 3_655 115.0(4) ? O5 Al1 O5 ? ? 3_655 99.9(2) ? data_I_4d _chemical_formula_sum 'Sr0.833 Al1.167 Li2.833 O4' _chemical_formula_weight 188.1 _chemical_absolute_configuration ? _space_group_crystal_system tetragonal _space_group_ssg_name I4/m(00\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,x4 3 -x2,x1,x3,x4 4 x2,-x1,x3,x4 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3,-x4 7 x2,-x1,-x3,-x4 8 -x2,x1,-x3,-x4 9 x1+1/2,x2+1/2,x3+1/2,x4 10 -x1+1/2,-x2+1/2,x3+1/2,x4 11 -x2+1/2,x1+1/2,x3+1/2,x4 12 x2+1/2,-x1+1/2,x3+1/2,x4 13 -x1+1/2,-x2+1/2,-x3+1/2,-x4 14 x1+1/2,x2+1/2,-x3+1/2,-x4 15 x2+1/2,-x1+1/2,-x3+1/2,-x4 16 -x2+1/2,x1+1/2,-x3+1/2,-x4 _cell_length_a 7.8957(3) _cell_length_b 7.8957(3) _cell_length_c 3.1830(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 198.43(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.833333 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2nd subsystem' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_3_3 6 _jana_cell_commen_t_section_1 0.042 _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure comp _exptl_crystal_density_diffrn 3.1487 _exptl_crystal_F_000 175 _exptl_absorpt_coefficient_mu 11.489 _exptl_crystal_description irregular _exptl_crystal_size_max 0.013 _exptl_crystal_size_mid 0.012 _exptl_crystal_size_min 0.007 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_absorpt_correction_T_min 0.7929 _exptl_absorpt_correction_T_max 0.8625 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device 'area detector' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_reflns_number 12403 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 35.55 _diffrn_reflns_theta_full 24.69 _diffrn_measured_fraction_theta_max 0.6 _diffrn_measured_fraction_theta_full 0.6 _diffrn_reflns_av_R_equivalents 0.0425 _diffrn_reflns_av_unetI/netI 0.0211 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 1641 _reflns_number_gt 866 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0314 _refine_ls_wR_factor_gt 0.0386 _refine_ls_R_factor_all 0.0746 _refine_ls_wR_factor_ref 0.0408 _refine_ls_goodness_of_fit_ref 1.98 _refine_ls_goodness_of_fit_gt 2.63 _refine_ls_number_reflns 1641 _refine_ls_number_parameters 69 _refine_ls_number_constraints 28 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.000004I^2^) _refine_ls_shift/su_max 0.0048 _refine_ls_shift/su_mean 0.0008 _refine_diff_density_max 1.47 _refine_diff_density_min -1.22 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Li -0.0003 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_subsystem_code Al1 Al 0.14298(9) 0.31593(12) 0.5 Uani 0.0185(2) 8 0.2917 d ? ? ? 1 Li1 Li 0.14298(9) 0.31593(12) 0.5 Uani 0.0185(2) 8 0.7083 d ? ? ? 1 O1 O 0.26113(8) 0.09144(7) 0.5 Uani 0.02143(18) 8 1 d ? ? ? 1 Sr1 Sr 0 0 0 Uani 0.0629(18) 2 0.6 d ? ? ? 2 Sr2 Sr 0 0 0.433(6) Uani 0.085(3) 4 0.2 d ? ? ? 2 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Al1 Al 0.0151(4) 0.0285(5) 0.0120(4) -0.0061(3) 0 0 Li1 Li 0.0151(4) 0.0285(5) 0.0120(4) -0.0061(3) 0 0 O1 O 0.0310(3) 0.0154(3) 0.0178(3) -0.0050(2) 0 0 Sr1 Sr 0.044(3) 0.044(3) 0.101(2) 0 0 0 Sr2 Sr 0.036(4) 0.036(4) 0.182(8) 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute Al1 1 Li1 1 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Al1o1 Al1 1 Li1o1 Li1 1 Sr2o1 Sr2 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Al1o1 -0.678(7) 0 Li1o1 0.279(3) 0 Sr2o1 -0.107(3) 0.924(7) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Sr1 0 0.6 Sr2 0.020(7) 0.4 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Al1x1 Al1 x 1 Al1y1 Al1 y 1 Al1z1 Al1 z 1 Al1x2 Al1 x 2 Al1y2 Al1 y 2 Al1z2 Al1 z 2 Li1x1 Li1 x 1 Li1y1 Li1 y 1 Li1z1 Li1 z 1 Li1x2 Li1 x 2 Li1y2 Li1 y 2 Li1z2 Li1 z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 Sr1x1 Sr1 x 1 Sr1y1 Sr1 y 1 Sr1z1 Sr1 z 1 Sr1x2 Sr1 x 2 Sr1y2 Sr1 y 2 Sr1z2 Sr1 z 2 Sr2x1 Sr2 x 1 Sr2y1 Sr2 y 1 Sr2z1 Sr2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Al1x1 -0.00838(19) 0 Al1y1 0.0120(2) 0 Al1z1 0 0.0135(4) Al1x2 0.0006(2) 0 Al1y2 0.0039(3) 0 Al1z2 0 0.0000(5) Li1x1 -0.00838(19) 0 Li1y1 0.0120(2) 0 Li1z1 0 0.0135(4) Li1x2 0.0006(2) 0 Li1y2 0.0039(3) 0 Li1z2 0 0.0000(5) O1x1 0.01268(13) 0 O1y1 0.00857(13) 0 O1z1 0 0.0166(4) O1x2 0.0027(2) 0 O1y2 -0.0005(2) 0 O1z2 0 -0.0072(4) Sr1x1 0 0 Sr1y1 0 0 Sr1z1 0 -0.1070(9) Sr1x2 0 0 Sr1y2 0 0 Sr1z2 0 -0.0105(11) Sr2x1 0 0 Sr2y1 0 0 Sr2z1 -0.162(6) -0.163(3) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Al1U111 Al1 U11 1 Al1U221 Al1 U22 1 Al1U331 Al1 U33 1 Al1U121 Al1 U12 1 Al1U131 Al1 U13 1 Al1U231 Al1 U23 1 Al1U112 Al1 U11 2 Al1U222 Al1 U22 2 Al1U332 Al1 U33 2 Al1U122 Al1 U12 2 Al1U132 Al1 U13 2 Al1U232 Al1 U23 2 Li1U111 Li1 U11 1 Li1U221 Li1 U22 1 Li1U331 Li1 U33 1 Li1U121 Li1 U12 1 Li1U131 Li1 U13 1 Li1U231 Li1 U23 1 Li1U112 Li1 U11 2 Li1U222 Li1 U22 2 Li1U332 Li1 U33 2 Li1U122 Li1 U12 2 Li1U132 Li1 U13 2 Li1U232 Li1 U23 2 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O1U112 O1 U11 2 O1U222 O1 U22 2 O1U332 O1 U33 2 O1U122 O1 U12 2 O1U132 O1 U13 2 O1U232 O1 U23 2 Sr1U111 Sr1 U11 1 Sr1U221 Sr1 U22 1 Sr1U331 Sr1 U33 1 Sr1U121 Sr1 U12 1 Sr1U131 Sr1 U13 1 Sr1U231 Sr1 U23 1 Sr1U112 Sr1 U11 2 Sr1U222 Sr1 U22 2 Sr1U332 Sr1 U33 2 Sr1U122 Sr1 U12 2 Sr1U132 Sr1 U13 2 Sr1U232 Sr1 U23 2 Sr2U111 Sr2 U11 1 Sr2U221 Sr2 U22 1 Sr2U331 Sr2 U33 1 Sr2U121 Sr2 U12 1 Sr2U131 Sr2 U13 1 Sr2U231 Sr2 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Al1U111 0.0058(7) 0 Al1U221 0.0275(10) 0 Al1U331 0.0061(7) 0 Al1U121 -0.0073(6) 0 Al1U131 0 0.0007(4) Al1U231 0 -0.0034(5) Al1U112 0.0026(9) 0 Al1U222 0.0116(10) 0 Al1U332 0.0011(7) 0 Al1U122 -0.0033(8) 0 Al1U132 0 -0.0004(6) Al1U232 0 -0.0015(6) Li1U111 0.0058(7) 0 Li1U221 0.0275(10) 0 Li1U331 0.0061(7) 0 Li1U121 -0.0073(6) 0 Li1U131 0 0.0007(4) Li1U231 0 -0.0034(5) Li1U112 0.0026(9) 0 Li1U222 0.0116(10) 0 Li1U332 0.0011(7) 0 Li1U122 -0.0033(8) 0 Li1U132 0 -0.0004(6) Li1U232 0 -0.0015(6) O1U111 -0.0029(5) 0 O1U221 -0.0047(4) 0 O1U331 0.0075(5) 0 O1U121 0.0049(4) 0 O1U131 0 -0.0072(5) O1U231 0 -0.0026(4) O1U112 -0.0089(10) 0 O1U222 0.0004(9) 0 O1U332 -0.0019(6) 0 O1U122 -0.0003(7) 0 O1U132 0 -0.0043(6) O1U232 0 -0.0017(6) Sr1U111 -0.046(5) 0 Sr1U221 -0.046(5) 0 Sr1U331 -0.135(4) 0 Sr1U121 0 0 Sr1U131 0 0 Sr1U231 0 0 Sr1U112 0.020(3) 0 Sr1U222 0.020(3) 0 Sr1U332 0.062(2) 0 Sr1U122 0 0 Sr1U132 0 0 Sr1U232 0 0 Sr2U111 -0.014(4) -0.014(2) Sr2U221 -0.014(4) -0.014(2) Sr2U331 -0.143(8) -0.079(6) Sr2U121 0 0 Sr2U131 0 0 Sr2U231 0 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Al1 O1 ? ? 2.005(3) 1.934(4) 2.138(4) ? Al1 O1 ? 3_5555 1.901(2) 1.899(4) 1.903(4) ? Al1 O1 ? 5_5555 1.912(2) 1.847(2) 2.005(2) ? Al1 O1 ? 5_5565 1.912(2) 1.842(2) 1.998(2) ? # Al1 O11 ? 2_6645 1.912(2) 1.847(2) 2.005(2) ? # Al1 O11 ? 2_6655 1.912(2) 1.842(2) 1.998(2) ? # Al1 O11 ? 6_4465 2.005(3) 1.934(4) 2.138(4) ? # Al1 O11 ? 8_5465 1.901(2) 1.899(4) 1.903(4) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Al1 O1 ? ? 3_5555 104.50(11) 100.34(16) 108.01(16) ? O1 Al1 O1 ? ? 5_5555 98.91(10) 93.68(11) 104.07(11) ? O1 Al1 O1 ? ? 5_5565 98.91(10) 92.82(10) 103.59(10) ? # O1 Al1 O11 ? ? 2_6645 98.91(10) 93.68(11) 104.07(11) ? # O1 Al1 O11 ? ? 2_6655 98.91(10) 92.82(10) 103.59(10) ? # O1 Al1 O11 ? ? 6_4465 0.0(5) 0.0(5) 0.0(5) ? # O1 Al1 O11 ? ? 8_5465 104.50(11) 100.34(16) 108.01(16) ? O1 Al1 O1 3_5555 ? 5_5555 118.21(11) 113.61(10) 122.17(10) ? O1 Al1 O1 3_5555 ? 5_5565 118.21(11) 114.29(12) 122.76(13) ? # O1 Al1 O11 3_5555 ? 2_6645 118.21(11) 113.61(10) 122.17(10) ? # O1 Al1 O11 3_5555 ? 2_6655 118.21(11) 114.29(12) 122.76(13) ? # O1 Al1 O11 3_5555 ? 6_4465 104.50(11) 100.34(16) 108.01(16) ? # O1 Al1 O11 3_5555 ? 8_5465 0.0(5) 0.0(5) 0.0(5) ? O1 Al1 O1 5_5555 ? 5_5565 112.83(12) 110.13(10) 118.00(18) ? # O1 Al1 O11 5_5555 ? 2_6645 0.0(5) 0.0(5) 0.0(5) ? # O1 Al1 O11 5_5555 ? 2_6655 112.83(12) 110.13(10) 118.00(18) ? # O1 Al1 O11 5_5555 ? 6_4465 98.91(11) 93.68(13) 104.07(14) ? # O1 Al1 O11 5_5555 ? 8_5465 118.21(13) 113.61(14) 122.17(12) ? # O1 Al1 O11 5_5565 ? 2_6645 112.83(12) 110.13(11) 118.00(17) ? # O1 Al1 O11 5_5565 ? 2_6655 0.0(5) 0.0(5) 0.0(5) ? # O1 Al1 O11 5_5565 ? 6_4465 98.91(11) 92.82(11) 103.59(13) ? # O1 Al1 O11 5_5565 ? 8_5465 118.21(12) 114.29(14) 122.76(14) ? # O11 Al1 O11 2_6645 ? 2_6655 112.83(12) 110.13(10) 118.00(18) ? # O11 Al1 O11 2_6645 ? 6_4465 98.91(11) 93.68(13) 104.07(14) ? # O11 Al1 O11 2_6645 ? 8_5465 118.21(13) 113.61(14) 122.17(12) ? # O11 Al1 O11 2_6655 ? 6_4465 98.91(11) 92.82(11) 103.59(13) ? # O11 Al1 O11 2_6655 ? 8_5465 118.21(12) 114.29(14) 122.76(14) ? # O11 Al1 O11 6_4465 ? 8_5465 104.50(11) 100.34(16) 108.01(16) ? data_II _chemical_formula_sum 'Sr0.824 Al1.176 Li2.824 O4' _chemical_formula_weight 187.5 _chemical_absolute_configuration ? _space_group_crystal_system tetragonal _space_group_ssg_name I4/m(00\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,x4 3 -x2,x1,x3,x4 4 x2,-x1,x3,x4 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3,-x4 7 x2,-x1,-x3,-x4 8 -x2,x1,-x3,-x4 9 x1+1/2,x2+1/2,x3+1/2,x4 10 -x1+1/2,-x2+1/2,x3+1/2,x4 11 -x2+1/2,x1+1/2,x3+1/2,x4 12 x2+1/2,-x1+1/2,x3+1/2,x4 13 -x1+1/2,-x2+1/2,-x3+1/2,-x4 14 x1+1/2,x2+1/2,-x3+1/2,-x4 15 x2+1/2,-x1+1/2,-x3+1/2,-x4 16 -x2+1/2,x1+1/2,-x3+1/2,-x4 _cell_length_a 7.8785(2) _cell_length_b 7.8785(2) _cell_length_c 3.1736(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 196.988(14) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.824370 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2nd subsystem' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure comp _exptl_crystal_density_diffrn 3.1616 _exptl_crystal_F_000 174 _exptl_absorpt_coefficient_mu 11.455 _exptl_crystal_description prismatic _exptl_crystal_size_max 0.015 _exptl_crystal_size_mid 0.010 _exptl_crystal_size_min 0.008 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_absorpt_correction_T_min 0.7992 _exptl_absorpt_correction_T_max 0.8625 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device 'area detector' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_reflns_number 12939 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 36.35 _diffrn_reflns_theta_full 17.72 _diffrn_measured_fraction_theta_max 0.69 _diffrn_measured_fraction_theta_full 0.77 _diffrn_reflns_av_R_equivalents 0.0648 _diffrn_reflns_av_unetI/netI 0.0313 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 1489 _reflns_number_gt 852 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0405 _refine_ls_wR_factor_gt 0.0487 _refine_ls_R_factor_all 0.0852 _refine_ls_wR_factor_ref 0.0504 _refine_ls_goodness_of_fit_ref 2.37 _refine_ls_goodness_of_fit_gt 3.09 _refine_ls_number_reflns 1489 _refine_ls_number_parameters 63 _refine_ls_number_constraints 2 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.000004I^2^) _refine_ls_shift/su_max 0.0491 _refine_ls_shift/su_mean 0.0019 _refine_diff_density_max 3.01 _refine_diff_density_min -2.69 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Li -0.0003 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_subsystem_code Al1 Al 0.14277(14) 0.31657(18) 0.5 Uani 0.0201(4) 8 0.2939 d ? ? ? 1 Li1 Li 0.14277(14) 0.31657(18) 0.5 Uani 0.0201(4) 8 0.7061 d ? ? ? 1 O1 O 0.26153(11) 0.09127(9) 0.5 Uani 0.0199(2) 8 1 d ? ? ? 1 Sr1 Sr 0 0 0 Uani 0.0221(10) 2 0.668(7) d ? ? ? 2 Sr2 Sr 0 0 0.4838(11) Uani 0.0206(4) 4 0.166(3) d ? ? ? 2 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Al1 Al 0.0160(6) 0.0313(9) 0.0130(6) -0.0070(6) 0 0 Li1 Li 0.0160(6) 0.0313(9) 0.0130(6) -0.0070(6) 0 0 O1 O 0.0295(5) 0.0140(4) 0.0162(4) -0.0044(3) 0 0 Sr1 Sr 0.0167(5) 0.0167(5) 0.033(3) 0 0 0 Sr2 Sr 0.0202(5) 0.0202(5) 0.0216(11) 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute Al1 1 Li1 1 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Al1o1 Al1 1 Li1o1 Li1 1 Sr2o1 Sr2 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Al1o1 -0.693(12) 0 Li1o1 0.288(5) 0 Sr2o1 -0.475(2) 0.761(3) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Sr1 0 0.668(7) Sr2 0.0869(13) 0.332(7) loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Al1x1 Al1 x 1 Al1y1 Al1 y 1 Al1z1 Al1 z 1 Al1x2 Al1 x 2 Al1y2 Al1 y 2 Al1z2 Al1 z 2 Li1x1 Li1 x 1 Li1y1 Li1 y 1 Li1z1 Li1 z 1 Li1x2 Li1 x 2 Li1y2 Li1 y 2 Li1z2 Li1 z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 Sr1x1 Sr1 x 1 Sr1y1 Sr1 y 1 Sr1z1 Sr1 z 1 Sr1x2 Sr1 x 2 Sr1y2 Sr1 y 2 Sr1z2 Sr1 z 2 Sr2x1 Sr2 x 1 Sr2y1 Sr2 y 1 Sr2z1 Sr2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Al1x1 -0.0085(3) 0 Al1y1 0.0135(4) 0 Al1z1 0 0.0149(7) Al1x2 0.0007(4) 0 Al1y2 0.0043(4) 0 Al1z2 0 0.0004(10) Li1x1 -0.0085(3) 0 Li1y1 0.0135(4) 0 Li1z1 0 0.0149(7) Li1x2 0.0007(4) 0 Li1y2 0.0043(4) 0 Li1z2 0 0.0004(10) O1x1 0.01314(19) 0 O1y1 0.00862(19) 0 O1z1 0 0.0173(5) O1x2 0.0027(3) 0 O1y2 -0.0004(3) 0 O1z2 0 -0.0075(8) Sr1x1 0 0 Sr1y1 0 0 Sr1z1 0 -0.124(3) Sr1x2 0 0 Sr1y2 0 0 Sr1z2 0 0.010(4) Sr2x1 0 0 Sr2y1 0 0 Sr2z1 -0.143 -0.2409(12) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Al1U111 Al1 U11 1 Al1U221 Al1 U22 1 Al1U331 Al1 U33 1 Al1U121 Al1 U12 1 Al1U131 Al1 U13 1 Al1U231 Al1 U23 1 Al1U112 Al1 U11 2 Al1U222 Al1 U22 2 Al1U332 Al1 U33 2 Al1U122 Al1 U12 2 Al1U132 Al1 U13 2 Al1U232 Al1 U23 2 Li1U111 Li1 U11 1 Li1U221 Li1 U22 1 Li1U331 Li1 U33 1 Li1U121 Li1 U12 1 Li1U131 Li1 U13 1 Li1U231 Li1 U23 1 Li1U112 Li1 U11 2 Li1U222 Li1 U22 2 Li1U332 Li1 U33 2 Li1U122 Li1 U12 2 Li1U132 Li1 U13 2 Li1U232 Li1 U23 2 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O1U112 O1 U11 2 O1U222 O1 U22 2 O1U332 O1 U33 2 O1U122 O1 U12 2 O1U132 O1 U13 2 O1U232 O1 U23 2 Sr1U111 Sr1 U11 1 Sr1U221 Sr1 U22 1 Sr1U331 Sr1 U33 1 Sr1U121 Sr1 U12 1 Sr1U131 Sr1 U13 1 Sr1U231 Sr1 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Al1U111 0.0087(12) 0 Al1U221 0.0326(17) 0 Al1U331 0.0062(13) 0 Al1U121 -0.0092(10) 0 Al1U131 0 0.0021(7) Al1U231 0 -0.0032(8) Al1U112 0.0053(15) 0 Al1U222 0.0153(17) 0 Al1U332 0.0015(14) 0 Al1U122 -0.0050(13) 0 Al1U132 0 -0.0002(10) Al1U232 0 -0.0021(10) Li1U111 0.0087(12) 0 Li1U221 0.0326(17) 0 Li1U331 0.0062(13) 0 Li1U121 -0.0092(10) 0 Li1U131 0 0.0021(7) Li1U231 0 -0.0032(8) Li1U112 0.0053(15) 0 Li1U222 0.0153(17) 0 Li1U332 0.0015(14) 0 Li1U122 -0.0050(13) 0 Li1U132 0 -0.0002(10) Li1U232 0 -0.0021(10) O1U111 -0.0032(8) 0 O1U221 -0.0043(7) 0 O1U331 0.0069(7) 0 O1U121 0.0038(6) 0 O1U131 0 -0.0075(7) O1U231 0 -0.0028(6) O1U112 -0.0087(15) 0 O1U222 0.0000(13) 0 O1U332 -0.0018(11) 0 O1U122 -0.0013(12) 0 O1U132 0 -0.0038(10) O1U232 0 -0.0022(9) Sr1U111 -0.0017(8) 0 Sr1U221 -0.0017(8) 0 Sr1U331 -0.020(4) 0 Sr1U121 0 0 Sr1U131 0 0 Sr1U231 0 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Al1 O1 ? ? 2.008(4) 1.929(7) 2.164(7) ? Al1 O1 ? 10_5545 1.905(4) 1.837(4) 2.001(4) ? Al1 O1 ? 10_5555 1.905(4) 1.837(4) 2.001(4) ? Al1 O1 ? 3_5555 1.894(4) 1.889(7) 1.900(7) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Al1 O1 ? ? 10_5545 98.89(16) 92.35(18) 104.34(16) ? O1 Al1 O1 ? ? 10_5555 98.88(16) 92.35(17) 104.34(16) ? O1 Al1 O1 ? ? 3_5555 104.42(17) 100.3(3) 107.6(3) ? O1 Al1 O1 10_5545 ? 10_5555 112.95(19) 110.19(15) 118.3(3) ? O1 Al1 O1 10_5545 ? 3_5555 118.2(2) 113.5(2) 123.1(2) ? O1 Al1 O1 10_5555 ? 3_5555 118.2(2) 113.5(2) 123.1(2) ? data_III _chemical_formula_sum 'Sr0.827 Al1.173 Li2.827 O4' _chemical_formula_weight 187.7 _chemical_absolute_configuration ? _space_group_crystal_system tetragonal _space_group_ssg_name I4/m(00\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,x4 3 -x2,x1,x3,x4 4 x2,-x1,x3,x4 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3,-x4 7 x2,-x1,-x3,-x4 8 -x2,x1,-x3,-x4 9 x1+1/2,x2+1/2,x3+1/2,x4 10 -x1+1/2,-x2+1/2,x3+1/2,x4 11 -x2+1/2,x1+1/2,x3+1/2,x4 12 x2+1/2,-x1+1/2,x3+1/2,x4 13 -x1+1/2,-x2+1/2,-x3+1/2,-x4 14 x1+1/2,x2+1/2,-x3+1/2,-x4 15 x2+1/2,-x1+1/2,-x3+1/2,-x4 16 -x2+1/2,x1+1/2,-x3+1/2,-x4 _cell_length_a 7.8908(6) _cell_length_b 7.8908(6) _cell_length_c 3.1767(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 197.80(3) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.827300 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2nd subsystem' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 3.1521 _exptl_crystal_F_000 174 _exptl_absorpt_coefficient_mu 11.448 _exptl_crystal_type_of_structure comp _exptl_crystal_description plate _exptl_crystal_size_max 0.019 _exptl_crystal_size_mid 0.017 _exptl_crystal_size_min 0.004 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_absorpt_correction_T_min 0.7699 _exptl_absorpt_correction_T_max 0.8625 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device 'area detector' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_reflns_number 12328 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 35.62 _diffrn_reflns_theta_full 16.72 _diffrn_measured_fraction_theta_max 0.7 _diffrn_measured_fraction_theta_full 0.78 _diffrn_reflns_av_R_equivalents 0.0681 _diffrn_reflns_av_unetI/netI 0.034 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 1410 _reflns_number_gt 836 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0375 _refine_ls_wR_factor_gt 0.0406 _refine_ls_R_factor_all 0.0825 _refine_ls_wR_factor_ref 0.0424 _refine_ls_goodness_of_fit_ref 2.18 _refine_ls_goodness_of_fit_gt 2.76 _refine_ls_number_reflns 1410 _refine_ls_number_parameters 63 _refine_ls_number_constraints 2 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.000004I^2^) _refine_ls_shift/su_max 0.0496 _refine_ls_shift/su_mean 0.0014 _refine_diff_density_max 2.51 _refine_diff_density_min -2.24 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Li -0.0003 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_subsystem_code Al1 Al 0.14221(13) 0.31750(16) 0.5 Uani 0.0239(4) 8 0.2932 d ? ? ? 1 Li1 Li 0.14221(13) 0.31750(16) 0.5 Uani 0.0239(4) 8 0.7068 d ? ? ? 1 O1 O 0.26203(10) 0.09135(8) 0.5 Uani 0.0232(2) 8 1 d ? ? ? 1 Sr1 Sr 0 0 0 Uani 0.0237(11) 2 0.617(9) d ? ? ? 2 Sr2 Sr 0 0 0.4476(6) Uani 0.0235(3) 4 0.192(4) d ? ? ? 2 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Al1 Al 0.0197(5) 0.0374(8) 0.0144(6) -0.0080(5) 0 0 Li1 Li 0.0197(5) 0.0374(8) 0.0144(6) -0.0080(5) 0 0 O1 O 0.0339(4) 0.0176(3) 0.0180(4) -0.0056(3) 0 0 Sr1 Sr 0.0182(5) 0.0182(5) 0.035(3) 0 0 0 Sr2 Sr 0.0234(4) 0.0234(4) 0.0235(7) 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute Al1 1 Li1 1 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Al1o1 Al1 1 Li1o1 Li1 1 Sr2o1 Sr2 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Al1o1 -0.718(11) 0 Li1o1 0.298(4) 0 Sr2o1 -0.2309(18) 1.083(4) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Sr1 0 0.617(9) Sr2 0.0410(7) 0.383(9) loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Al1x1 Al1 x 1 Al1y1 Al1 y 1 Al1z1 Al1 z 1 Al1x2 Al1 x 2 Al1y2 Al1 y 2 Al1z2 Al1 z 2 Li1x1 Li1 x 1 Li1y1 Li1 y 1 Li1z1 Li1 z 1 Li1x2 Li1 x 2 Li1y2 Li1 y 2 Li1z2 Li1 z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 Sr1x1 Sr1 x 1 Sr1y1 Sr1 y 1 Sr1z1 Sr1 z 1 Sr1x2 Sr1 x 2 Sr1y2 Sr1 y 2 Sr1z2 Sr1 z 2 Sr2x1 Sr2 x 1 Sr2y1 Sr2 y 1 Sr2z1 Sr2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Al1x1 -0.0096(3) 0 Al1y1 0.0150(3) 0 Al1z1 0 0.0147(5) Al1x2 0.0002(3) 0 Al1y2 0.0049(3) 0 Al1z2 0 -0.0007(7) Li1x1 -0.0096(3) 0 Li1y1 0.0150(3) 0 Li1z1 0 0.0147(5) Li1x2 0.0002(3) 0 Li1y2 0.0049(3) 0 Li1z2 0 -0.0007(7) O1x1 0.01426(16) 0 O1y1 0.00925(16) 0 O1z1 0 0.0176(4) O1x2 0.0032(2) 0 O1y2 -0.0002(3) 0 O1z2 0 -0.0097(6) Sr1x1 0 0 Sr1y1 0 0 Sr1z1 0 -0.117(4) Sr1x2 0 0 Sr1y2 0 0 Sr1z2 0 0.005(5) Sr2x1 0 0 Sr2y1 0 0 Sr2z1 -0.1601 -0.2093(9) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Al1U111 Al1 U11 1 Al1U221 Al1 U22 1 Al1U331 Al1 U33 1 Al1U121 Al1 U12 1 Al1U131 Al1 U13 1 Al1U231 Al1 U23 1 Al1U112 Al1 U11 2 Al1U222 Al1 U22 2 Al1U332 Al1 U33 2 Al1U122 Al1 U12 2 Al1U132 Al1 U13 2 Al1U232 Al1 U23 2 Li1U111 Li1 U11 1 Li1U221 Li1 U22 1 Li1U331 Li1 U33 1 Li1U121 Li1 U12 1 Li1U131 Li1 U13 1 Li1U231 Li1 U23 1 Li1U112 Li1 U11 2 Li1U222 Li1 U22 2 Li1U332 Li1 U33 2 Li1U122 Li1 U12 2 Li1U132 Li1 U13 2 Li1U232 Li1 U23 2 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O1U112 O1 U11 2 O1U222 O1 U22 2 O1U332 O1 U33 2 O1U122 O1 U12 2 O1U132 O1 U13 2 O1U232 O1 U23 2 Sr1U111 Sr1 U11 1 Sr1U221 Sr1 U22 1 Sr1U331 Sr1 U33 1 Sr1U121 Sr1 U12 1 Sr1U131 Sr1 U13 1 Sr1U231 Sr1 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Al1U111 0.0096(11) 0 Al1U221 0.0387(15) 0 Al1U331 0.0080(11) 0 Al1U121 -0.0108(9) 0 Al1U131 0 0.0021(6) Al1U231 0 -0.0043(7) Al1U112 0.0052(13) 0 Al1U222 0.0185(14) 0 Al1U332 0.0015(10) 0 Al1U122 -0.0046(10) 0 Al1U132 0 0.0000(8) Al1U232 0 -0.0021(9) Li1U111 0.0096(11) 0 Li1U221 0.0387(15) 0 Li1U331 0.0080(11) 0 Li1U121 -0.0108(9) 0 Li1U131 0 0.0021(6) Li1U231 0 -0.0043(7) Li1U112 0.0052(13) 0 Li1U222 0.0185(14) 0 Li1U332 0.0015(10) 0 Li1U122 -0.0046(10) 0 Li1U132 0 0.0000(8) Li1U232 0 -0.0021(9) O1U111 -0.0024(6) 0 O1U221 -0.0050(6) 0 O1U331 0.0088(6) 0 O1U121 0.0046(5) 0 O1U131 0 -0.0089(6) O1U231 0 -0.0022(6) O1U112 -0.0104(12) 0 O1U222 -0.0003(11) 0 O1U332 -0.0010(9) 0 O1U122 -0.0015(9) 0 O1U132 0 -0.0043(8) O1U232 0 -0.0013(8) Sr1U111 -0.0032(8) 0 Sr1U221 -0.0032(8) 0 Sr1U331 -0.027(4) 0 Sr1U121 0 0 Sr1U131 0 0 Sr1U231 0 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Al1 O1 ? ? 2.021(3) 1.932(6) 2.200(6) ? Al1 O1 ? 10_5545 1.906(3) 1.838(3) 2.007(3) ? Al1 O1 ? 10_5555 1.905(3) 1.838(3) 2.007(3) ? Al1 O1 ? 3_5555 1.894(3) 1.891(6) 1.899(6) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Al1 O1 ? ? 10_5545 98.64(13) 91.25(15) 104.53(13) ? O1 Al1 O1 ? ? 10_5555 98.62(13) 91.25(14) 104.53(13) ? O1 Al1 O1 ? ? 3_5555 104.38(14) 100.1(2) 107.8(2) ? O1 Al1 O1 10_5545 ? 10_5555 113.13(16) 110.02(13) 119.2(3) ? O1 Al1 O1 10_5545 ? 3_5555 118.18(16) 113.00(18) 123.53(19) ? O1 Al1 O1 10_5555 ? 3_5555 118.20(16) 112.99(18) 123.53(19) ?