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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 _journal_date_recd_electronic 2012-03-28 _journal_date_accepted 2012-09-20 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2012 _journal_volume 68 _journal_issue 6 _journal_page_first 559 _journal_page_last 570 _journal_paper_category FA _journal_techeditor_code B123996 _journal_coden_ASTM ASBSDK _journal_paper_doi https://doi.org/10.1107/S0108768112039961 _journal_coeditor_code DK5006 _publ_section_title ;Structural transformation of Sb-based high-speed phase-change material ; _publ_contact_author_name 'Matsunaga, Toshiyuki' _publ_contact_author_address ;Device Solutions Center, R&D Division, Panasonic Corporation 3-1-1 Yagumo-Nakamachi Moriguchi Osaka 570-8501 Japan ; _publ_contact_author_email matsunaga.toshiyuki@jp.panasonic.com loop_ _publ_author_name _publ_author_address 'Matsunaga, Toshiyuki' ;Device Solutions Center, R&D Division, Panasonic Corporation 3-1-1 Yagumo-Nakamachi Moriguchi Osaka 570-8501 Japan ; 'Kojima, Rie' ;AVCNetworks Company, Panasonic Corporation 1-15 Matsuo-cho Kadoma Osaka 571-8504 Japan ; 'Yamada, Noboru' ;Department of Materials Science & Engineering Kyoto University Yoshida-honmachi Sakyo-ku Kyoto 606-8501 Japan ; 'Kubota, Yoshiki' ;Graduate School of Science Osaka Prefecture University 1-1 Gakuen-cho Sakai Osaka 599-8531 Japan ; 'Kifune, Kouichi' ;Faculty of Liberal Arts and Sciences Osaka Prefecture University 1-1Gakuen-cho Sakai Osaka 599-8531 Japan ; data_I _chemical_formula_sum 'Ag0.034 In0.037 Sb0.764 Te0.165' _chemical_formula_weight 122 _space_group_crystal_system trigonal _space_group_ssg_name R-3m(00\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 x2,x1,-x3,-x4 5 x1-x2,-x2,-x3,-x4 6 -x1,-x1+x2,-x3,-x4 7 -x1,-x2,-x3,-x4 8 x2,-x1+x2,-x3,-x4 9 x1-x2,x1,-x3,-x4 10 -x2,-x1,x3,x4 11 -x1+x2,x2,x3,x4 12 x1,x1-x2,x3,x4 13 x1+2/3,x2+1/3,x3+1/3,x4 14 -x2+2/3,x1-x2+1/3,x3+1/3,x4 15 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 16 x2+2/3,x1+1/3,-x3+1/3,-x4 17 x1-x2+2/3,-x2+1/3,-x3+1/3,-x4 18 -x1+2/3,-x1+x2+1/3,-x3+1/3,-x4 19 -x1+2/3,-x2+1/3,-x3+1/3,-x4 20 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 21 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 22 -x2+2/3,-x1+1/3,x3+1/3,x4 23 -x1+x2+2/3,x2+1/3,x3+1/3,x4 24 x1+2/3,x1-x2+1/3,x3+1/3,x4 25 x1+1/3,x2+2/3,x3+2/3,x4 26 -x2+1/3,x1-x2+2/3,x3+2/3,x4 27 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 28 x2+1/3,x1+2/3,-x3+2/3,-x4 29 x1-x2+1/3,-x2+2/3,-x3+2/3,-x4 30 -x1+1/3,-x1+x2+2/3,-x3+2/3,-x4 31 -x1+1/3,-x2+2/3,-x3+2/3,-x4 32 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 33 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 34 -x2+1/3,-x1+2/3,x3+2/3,x4 35 -x1+x2+1/3,x2+2/3,x3+2/3,x4 36 x1+1/3,x1-x2+2/3,x3+2/3,x4 _cell_length_a 4.3037(5) _cell_length_b 4.3037(5) _cell_length_c 5.6452(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 90.553(17) _cell_formula_units_Z 3 _cell_measurement_temperature 545 _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 1.500000 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 6.7088 _exptl_crystal_F_000 1834 _exptl_absorpt_coefficient_mu 6.297 _diffrn_ambient_temperature 545 _diffrn_radiation_wavelength 0.41873 _pd_meas_2theta_range_min 5.500 _pd_meas_2theta_range_max 31.500 _pd_meas_2theta_range_inc 0.01 _pd_meas_number_of_points 2601 _refine_ls_R_factor_all 0.0133 _refine_ls_R_factor_gt 0.0133 _refine_ls_wR_factor_all 0.0198 _refine_ls_wR_factor_gt 0.0198 _refine_ls_goodness_of_fit_all 0.98 _refine_ls_number_parameters 56 _refine_ls_number_constraints 12 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 7.0613 _refine_ls_shift/su_mean 2.3984 _refine_diff_density_max 5.31 _refine_diff_density_min -7.79 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag -0.8806 2.8187 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' In -1.8814 3.2451 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sb -2.9029 0.6044 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Te -2.1596 0.6565 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _pd_proc_2theta_range_min 5.5 _pd_proc_2theta_range_max 31.5 _pd_proc_2theta_range_inc 0.01 _pd_proc_ls_background_function '36 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0202 _pd_proc_ls_prof_wR_factor 0.0292 _pd_proc_ls_prof_wR_expected 0.0300 _pd_proc_ls_profile_function Pseudo-Voigt loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group Sb Sb1 0 0 0 0.0296(6) Uani d ? 0.764 3 ? ? Te Te1 0 0 0 0.0296(5) Uani d ? 0.165 3 ? ? Ag Ag1 0 0 0 0.0296(5) Uani d ? 0.034 3 ? ? In In1 0 0 0 0.0296(5) Uani d ? 0.037 3 ? ? loop_ _atom_site_aniso_label _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 _atom_site_aniso_type_symbol Sb1 0.0229(5) 0.0229(5) 0.0431(14) 0.0114(2) 0 0 Sb Te1 0.0229(5) 0.022892 0.0431(14) 0.011446 0 0 Te Ag1 0.0229(5) 0.022892 0.0431(14) 0.011446 0 0 Ag In1 0.0229(5) 0.022892 0.0431(14) 0.011446 0 0 In loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 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 Sb1x1 Sb1 x 1 Sb1y1 Sb1 y 1 Sb1z1 Sb1 z 1 Sb1x2 Sb1 x 2 Sb1y2 Sb1 y 2 Sb1z2 Sb1 z 2 Te1x1 Te1 x 1 Te1y1 Te1 y 1 Te1z1 Te1 z 1 Te1x2 Te1 x 2 Te1y2 Te1 y 2 Te1z2 Te1 z 2 Ag1x1 Ag1 x 1 Ag1y1 Ag1 y 1 Ag1z1 Ag1 z 1 Ag1x2 Ag1 x 2 Ag1y2 Ag1 y 2 Ag1z2 Ag1 z 2 In1x1 In1 x 1 In1y1 In1 y 1 In1z1 In1 z 1 In1x2 In1 x 2 In1y2 In1 y 2 In1z2 In1 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Sb1x1 0 0 Sb1y1 0 0 Sb1z1 0 0 Sb1x2 0 0 Sb1y2 0 0 Sb1z2 0 0 Te1x1 0 0 Te1y1 0 0 Te1z1 0 0 Te1x2 0 0 Te1y2 0 0 Te1z2 0 0 Ag1x1 0 0 Ag1y1 0 0 Ag1z1 0 0 Ag1x2 0 0 Ag1y2 0 0 Ag1z2 0 0 In1x1 0 0 In1y1 0 0 In1z1 0 0 In1x2 0 0 In1y2 0 0 In1z2 0 0 loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w Sb1 0.001 0.001 -0.0563(8) 0 1 Te1 0.001 0.001 -0.0563(8) 0 1 Ag1 0.001 0.001 -0.0563(8) 0 1 In1 0.001 0.001 -0.0563(8) 0 1 data_II _chemical_formula_sum 'Sb0.89 Te0.11' _chemical_formula_weight 122.4 _space_group_crystal_system trigonal _space_group_ssg_name R-3m(00\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 x2,x1,-x3,-x4 5 x1-x2,-x2,-x3,-x4 6 -x1,-x1+x2,-x3,-x4 7 -x1,-x2,-x3,-x4 8 x2,-x1+x2,-x3,-x4 9 x1-x2,x1,-x3,-x4 10 -x2,-x1,x3,x4 11 -x1+x2,x2,x3,x4 12 x1,x1-x2,x3,x4 13 x1+2/3,x2+1/3,x3+1/3,x4 14 -x2+2/3,x1-x2+1/3,x3+1/3,x4 15 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 16 x2+2/3,x1+1/3,-x3+1/3,-x4 17 x1-x2+2/3,-x2+1/3,-x3+1/3,-x4 18 -x1+2/3,-x1+x2+1/3,-x3+1/3,-x4 19 -x1+2/3,-x2+1/3,-x3+1/3,-x4 20 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 21 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 22 -x2+2/3,-x1+1/3,x3+1/3,x4 23 -x1+x2+2/3,x2+1/3,x3+1/3,x4 24 x1+2/3,x1-x2+1/3,x3+1/3,x4 25 x1+1/3,x2+2/3,x3+2/3,x4 26 -x2+1/3,x1-x2+2/3,x3+2/3,x4 27 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 28 x2+1/3,x1+2/3,-x3+2/3,-x4 29 x1-x2+1/3,-x2+2/3,-x3+2/3,-x4 30 -x1+1/3,-x1+x2+2/3,-x3+2/3,-x4 31 -x1+1/3,-x2+2/3,-x3+2/3,-x4 32 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 33 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 34 -x2+1/3,-x1+2/3,x3+2/3,x4 35 -x1+x2+1/3,x2+2/3,x3+2/3,x4 36 x1+1/3,x1-x2+2/3,x3+2/3,x4 _cell_length_a 4.29686(13) _cell_length_b 4.29686(13) _cell_length_c 5.67590(19) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 90.754(5) _cell_formula_units_Z 3 _cell_measurement_temperature 293 _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 1.551587 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 6.7161 _exptl_crystal_F_000 800 _exptl_absorpt_coefficient_mu 4.894 _diffrn_ambient_temperature 293 _diffrn_radiation_wavelength 0.41873 _pd_meas_2theta_range_min 5.500 _pd_meas_2theta_range_max 42.100 _pd_meas_2theta_range_inc 0.01 _pd_meas_number_of_points 3661 _refine_ls_R_factor_all 0.0162 _refine_ls_R_factor_gt 0.0162 _refine_ls_wR_factor_all 0.0159 _refine_ls_wR_factor_gt 0.0159 _refine_ls_goodness_of_fit_all 1.00 _refine_ls_number_parameters 68 _refine_ls_number_constraints 4 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 5.1125 _refine_ls_shift/su_mean 0.6457 _refine_diff_density_max 50.38 _refine_diff_density_min -84.53 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sb -2.9029 0.6044 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Te -2.1596 0.6565 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _pd_proc_2theta_range_min 5.5 _pd_proc_2theta_range_max 42.1 _pd_proc_2theta_range_inc 0.01 _pd_proc_ls_background_function '36 Legendre polynoms' _pd_proc_ls_pref_orient_corr 'March & Dollase' _pd_proc_ls_prof_R_factor 0.0205 _pd_proc_ls_prof_wR_factor 0.0297 _pd_proc_ls_prof_wR_expected 0.0297 _pd_proc_ls_profile_function Pseudo-Voigt loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group Sb Sb1 0 0 0 0.0116(3) Uani d ? 0.887 3 ? ? Te Te1 0 0 0 0.0116(3) Uani d ? 0.113 3 ? ? loop_ _atom_site_aniso_label _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 _atom_site_aniso_type_symbol Sb1 0.0123(2) 0.0123(2) 0.0101(7) 0.00614(12) 0 0 Sb Te1 0.0123(2) 0.012285 0.0101(7) 0.006143 0 0 Te loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 4 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 Sb1x1 Sb1 x 1 Sb1y1 Sb1 y 1 Sb1z1 Sb1 z 1 Sb1x2 Sb1 x 2 Sb1y2 Sb1 y 2 Sb1z2 Sb1 z 2 Sb1x3 Sb1 x 3 Sb1y3 Sb1 y 3 Sb1z3 Sb1 z 3 Sb1x4 Sb1 x 4 Sb1y4 Sb1 y 4 Sb1z4 Sb1 z 4 Te1x1 Te1 x 1 Te1y1 Te1 y 1 Te1z1 Te1 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Sb1x1 0 0 Sb1y1 0 0 Sb1z1 0 -0.0394(4) Sb1x2 0 0 Sb1y2 0 0 Sb1z2 0 0.0031(11) Sb1x3 0 0 Sb1y3 0 0 Sb1z3 0 0 Sb1x4 0 0 Sb1y4 0 0 Sb1z4 0 0 Te1x1 0 0 Te1y1 0 0 Te1z1 0 -0.272(13) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Sb1 0 0.887 Te1 0.5 0.113 data_III _chemical_formula_sum 'Ag1 In1 Te2' _chemical_formula_weight 477.9 _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'I -4 2 d' _space_group_name_Hall 'I -4;2bw' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 y,-x,-z 4 -y,x,-z 5 -x,y+1/2,-z+1/4 6 x,-y+1/2,-z+1/4 7 -y,-x+1/2,z+1/4 8 y,x+1/2,z+1/4 9 x+1/2,y+1/2,z+1/2 10 -x+1/2,-y+1/2,z+1/2 11 y+1/2,-x+1/2,-z+1/2 12 -y+1/2,x+1/2,-z+1/2 13 -x+1/2,y,-z+3/4 14 x+1/2,-y,-z+3/4 15 -y+1/2,-x,z+3/4 16 y+1/2,x,z+3/4 _cell_length_a 6.4275(3) _cell_length_b 6.4275(3) _cell_length_c 12.6089(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 520.91(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 6.0916 _exptl_crystal_F_000 800 _exptl_absorpt_coefficient_mu 13.608 _diffrn_ambient_temperature 293 _diffrn_radiation_wavelength 0.41873 _pd_meas_2theta_range_min 5.500 _pd_meas_2theta_range_max 42.100 _pd_meas_2theta_range_inc 0.01 _pd_meas_number_of_points 3661 _refine_ls_R_factor_all 0.0162 _refine_ls_R_factor_gt 0.0162 _refine_ls_wR_factor_all 0.0159 _refine_ls_wR_factor_gt 0.0159 _refine_ls_goodness_of_fit_all 1.00 _refine_ls_number_parameters 68 _refine_ls_number_constraints 4 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 5.1125 _refine_ls_shift/su_mean 0.6457 _refine_diff_density_max 50.38 _refine_diff_density_min -84.53 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag -0.8806 2.8187 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' In -1.8814 3.2451 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Te -2.1596 0.6565 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _pd_proc_2theta_range_min 5.5 _pd_proc_2theta_range_max 42.1 _pd_proc_2theta_range_inc 0.01 _pd_proc_ls_background_function '36 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0205 _pd_proc_ls_prof_wR_factor 0.0297 _pd_proc_ls_prof_wR_expected 0.0297 _pd_proc_ls_profile_function Pseudo-Voigt loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group Ag Ag1 0 0 0.5 0.0289(13) Uiso d ? 1 4 ? ? In In1 0 0 0 0.0289(13) Uiso d ? 1 4 ? ? Te Te2 0.252(11) 0.25 0.125 0.0289(13) Uiso d ? 1 8 ? ? data_IV _chemical_formula_sum 'Sb0.87 Te0.13' _chemical_formula_weight 122.5 _space_group_crystal_system trigonal _space_group_ssg_name R-3m(00\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x2,-x1,x3,x4 4 -x1+x2,-x1,x3,x4 5 x1,x1-x2,x3,x4 6 -x1+x2,x2,x3,x4 7 -x1,-x2,-x3,-x4 8 x2,-x1+x2,-x3,-x4 9 x2,x1,-x3,-x4 10 x1-x2,x1,-x3,-x4 11 -x1,-x1+x2,-x3,-x4 12 x1-x2,-x2,-x3,-x4 13 2/3+x1,1/3+x2,1/3+x3,x4 14 2/3-x2,1/3+x1-x2,1/3+x3,x4 15 2/3-x2,1/3-x1,1/3+x3,x4 16 2/3-x1+x2,1/3-x1,1/3+x3,x4 17 2/3+x1,1/3+x1-x2,1/3+x3,x4 18 2/3-x1+x2,1/3+x2,1/3+x3,x4 19 2/3-x1,1/3-x2,1/3-x3,-x4 20 2/3+x2,1/3-x1+x2,1/3-x3,-x4 21 2/3+x2,1/3+x1,1/3-x3,-x4 22 2/3+x1-x2,1/3+x1,1/3-x3,-x4 23 2/3-x1,1/3-x1+x2,1/3-x3,-x4 24 2/3+x1-x2,1/3-x2,1/3-x3,-x4 25 1/3+x1,2/3+x2,2/3+x3,x4 26 1/3-x2,2/3+x1-x2,2/3+x3,x4 27 1/3-x2,2/3-x1,2/3+x3,x4 28 1/3-x1+x2,2/3-x1,2/3+x3,x4 29 1/3+x1,2/3+x1-x2,2/3+x3,x4 30 1/3-x1+x2,2/3+x2,2/3+x3,x4 31 1/3-x1,2/3-x2,2/3-x3,-x4 32 1/3+x2,2/3-x1+x2,2/3-x3,-x4 33 1/3+x2,2/3+x1,2/3-x3,-x4 34 1/3+x1-x2,2/3+x1,2/3-x3,-x4 35 1/3-x1,2/3-x1+x2,2/3-x3,-x4 36 1/3+x1-x2,2/3-x2,2/3-x3,-x4 _cell_length_a 4.3181 _cell_length_b 4.3181 _cell_length_c 5.7267 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 92.47212 _cell_formula_units_Z 3 _cell_measurement_temperature 773 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 1.56522 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 6.5977 _exptl_crystal_F_000 1841 _exptl_absorpt_coefficient_mu 4.741 _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _diffrn_ambient_temperature 773 _diffrn_radiation_type X-ray _diffrn_radiation_wavelength 0.41853 _pd_meas_2theta_range_min 3.020 _pd_meas_2theta_range_max 30.500 _pd_meas_2theta_range_inc 0.02 _pd_meas_number_of_points 1375 _refine_ls_R_factor_all 0.0301 _refine_ls_R_factor_gt 0.0293 _refine_ls_wR_factor_gt 0.0176 _refine_ls_wR_factor_ref 0.0178 _refine_ls_number_parameters 59 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 0.6283 _refine_ls_shift/su_mean 0.0389 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sb -2.917 0.604 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Te -2.165 0.656 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _pd_proc_2theta_range_min 3.02 _pd_proc_2theta_range_max 30.5 _pd_proc_2theta_range_inc 0.02 _pd_proc_ls_background_function '36 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0201 _pd_proc_ls_prof_wR_factor 0.0294 _pd_proc_ls_prof_wR_expected 0.0238 _pd_proc_ls_profile_function Pseudo-Voigt loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group Sb Sb1 0 0 0 0.03832(14) Uani d ? 0.870 3 ? ? Te Te1 0 0 0 0.03832(12) Uani d ? 0.130 3 ? ? loop_ _atom_site_aniso_label _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 _atom_site_aniso_type_symbol Sb1 0.03681(14) 0.03681(14) 0.0413(3) 0.01841(7) 0 0 Sb Te1 0.03681(14) 0.03681 0.0413(3) 0.018405 0 0 Te loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 1.56522 2 0.00000 3.13043 3 0.00000 4.69565 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 Sb1x1 Sb1 x 1 Sb1y1 Sb1 y 1 Sb1z1 Sb1 z 1 Sb1x2 Sb1 x 2 Sb1y2 Sb1 y 2 Sb1z2 Sb1 z 2 Sb1x3 Sb1 x 3 Sb1y3 Sb1 y 3 Sb1z3 Sb1 z 3 Te1x1 Te1 x 1 Te1y1 Te1 y 1 Te1z1 Te1 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Sb1x1 0 0 Sb1y1 0 0 Sb1z1 0 -0.03059(15) Sb1x2 0 0 Sb1y2 0 0 Sb1z2 0 0.0105(3) Sb1x3 0 0 Sb1y3 0 0 Sb1z3 0 0 Te1x1 0 0 Te1y1 0 0 Te1z1 0 -0.285(3) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Sb1 0 0.8696 Te1 0.5 0.1304 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_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Sb1 Sb1 ? 13_445 yes 3.3530(8) 2.9339(7) 3.1499(14) Sb1 Sb1 ? 13_455 yes 3.3530(8) 2.9339(7) 3.1499(14) Sb1 Sb1 ? 13_555 yes 3.3530(8) 2.9339(7) 3.1499(14) Sb1 Sb1 ? 25_444 yes 3.3530(8) 2.9339(7) 3.1499(14) Sb1 Sb1 ? 25_544 yes 3.3530(8) 2.9339(7) 3.1499(14) Sb1 Sb1 ? 25_554 yes 3.3530(8) 2.9339(7) 3.1499(14) Sb1 Te1 ? 13_445 yes 3.4307(9) 2.8798(9) 3.1483(6) Sb1 Te1 ? 13_455 yes 3.4307(9) 2.8798(9) 3.1483(6) Sb1 Te1 ? 13_555 yes 3.4307(9) 2.8798(9) 3.1483(6) Sb1 Te1 ? 25_444 yes 3.4316(9) 2.8804(9) 3.1491(6) Sb1 Te1 ? 25_544 yes 3.4316(9) 2.8804(9) 3.1491(6) Sb1 Te1 ? 25_554 yes 3.4316(9) 2.8804(9) 3.1491(6) data_V _chemical_formula_sum 'Sb2 O3' _chemical_formula_weight 291.5 _space_group_crystal_system cubic _space_group_name_H-M_alt 'F d -3 m' _space_group_name_Hall '-F 4vw;2vw;3' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/4-y,1/4+x,1/4+z 3 x,-y,-z 4 z,x,y 5 -x,-y,z 6 1/4+y,1/4+x,1/4-z 7 1/4-x,1/4+z,1/4+y 8 1/4+y,1/4-x,1/4+z 9 -x,y,-z 10 -z,-x,y 11 1/4-y,1/4-x,1/4-z 12 1/4+x,1/4-z,1/4+y 13 z,-x,-y 14 1/4+x,1/4+z,1/4-y 15 -z,x,-y 16 1/4-x,1/4-z,1/4-y 17 1/4+z,1/4-y,1/4+x 18 y,z,x 19 1/4-z,1/4+y,1/4+x 20 -y,-z,x 21 1/4+z,1/4+y,1/4-x 22 -y,z,-x 23 1/4-z,1/4-y,1/4-x 24 y,-z,-x 25 1/4-x,1/4-y,1/4-z 26 y,-x,-z 27 1/4-x,1/4+y,1/4+z 28 1/4-z,1/4-x,1/4-y 29 1/4+x,1/4+y,1/4-z 30 -y,-x,z 31 x,-z,-y 32 -y,x,-z 33 1/4+x,1/4-y,1/4+z 34 1/4+z,1/4+x,1/4-y 35 y,x,z 36 -x,z,-y 37 1/4-z,1/4+x,1/4+y 38 -x,-z,y 39 1/4+z,1/4-x,1/4+y 40 x,z,y 41 -z,y,-x 42 1/4-y,1/4-z,1/4-x 43 z,-y,-x 44 1/4+y,1/4+z,1/4-x 45 -z,-y,x 46 1/4+y,1/4-z,1/4+x 47 z,y,x 48 1/4-y,1/4+z,1/4+x 49 x,1/2+y,1/2+z 50 1/4-y,3/4+x,3/4+z 51 x,1/2-y,1/2-z 52 z,1/2+x,1/2+y 53 -x,1/2-y,1/2+z 54 1/4+y,3/4+x,3/4-z 55 1/4-x,3/4+z,3/4+y 56 1/4+y,3/4-x,3/4+z 57 -x,1/2+y,1/2-z 58 -z,1/2-x,1/2+y 59 1/4-y,3/4-x,3/4-z 60 1/4+x,3/4-z,3/4+y 61 z,1/2-x,1/2-y 62 1/4+x,3/4+z,3/4-y 63 -z,1/2+x,1/2-y 64 1/4-x,3/4-z,3/4-y 65 1/4+z,3/4-y,3/4+x 66 y,1/2+z,1/2+x 67 1/4-z,3/4+y,3/4+x 68 -y,1/2-z,1/2+x 69 1/4+z,3/4+y,3/4-x 70 -y,1/2+z,1/2-x 71 1/4-z,3/4-y,3/4-x 72 y,1/2-z,1/2-x 73 1/4-x,3/4-y,3/4-z 74 y,1/2-x,1/2-z 75 1/4-x,3/4+y,3/4+z 76 1/4-z,3/4-x,3/4-y 77 1/4+x,3/4+y,3/4-z 78 -y,1/2-x,1/2+z 79 x,1/2-z,1/2-y 80 -y,1/2+x,1/2-z 81 1/4+x,3/4-y,3/4+z 82 1/4+z,3/4+x,3/4-y 83 y,1/2+x,1/2+z 84 -x,1/2+z,1/2-y 85 1/4-z,3/4+x,3/4+y 86 -x,1/2-z,1/2+y 87 1/4+z,3/4-x,3/4+y 88 x,1/2+z,1/2+y 89 -z,1/2+y,1/2-x 90 1/4-y,3/4-z,3/4-x 91 z,1/2-y,1/2-x 92 1/4+y,3/4+z,3/4-x 93 -z,1/2-y,1/2+x 94 1/4+y,3/4-z,3/4+x 95 z,1/2+y,1/2+x 96 1/4-y,3/4+z,3/4+x 97 1/2+x,y,1/2+z 98 3/4-y,1/4+x,3/4+z 99 1/2+x,-y,1/2-z 100 1/2+z,x,1/2+y 101 1/2-x,-y,1/2+z 102 3/4+y,1/4+x,3/4-z 103 3/4-x,1/4+z,3/4+y 104 3/4+y,1/4-x,3/4+z 105 1/2-x,y,1/2-z 106 1/2-z,-x,1/2+y 107 3/4-y,1/4-x,3/4-z 108 3/4+x,1/4-z,3/4+y 109 1/2+z,-x,1/2-y 110 3/4+x,1/4+z,3/4-y 111 1/2-z,x,1/2-y 112 3/4-x,1/4-z,3/4-y 113 3/4+z,1/4-y,3/4+x 114 1/2+y,z,1/2+x 115 3/4-z,1/4+y,3/4+x 116 1/2-y,-z,1/2+x 117 3/4+z,1/4+y,3/4-x 118 1/2-y,z,1/2-x 119 3/4-z,1/4-y,3/4-x 120 1/2+y,-z,1/2-x 121 3/4-x,1/4-y,3/4-z 122 1/2+y,-x,1/2-z 123 3/4-x,1/4+y,3/4+z 124 3/4-z,1/4-x,3/4-y 125 3/4+x,1/4+y,3/4-z 126 1/2-y,-x,1/2+z 127 1/2+x,-z,1/2-y 128 1/2-y,x,1/2-z 129 3/4+x,1/4-y,3/4+z 130 3/4+z,1/4+x,3/4-y 131 1/2+y,x,1/2+z 132 1/2-x,z,1/2-y 133 3/4-z,1/4+x,3/4+y 134 1/2-x,-z,1/2+y 135 3/4+z,1/4-x,3/4+y 136 1/2+x,z,1/2+y 137 1/2-z,y,1/2-x 138 3/4-y,1/4-z,3/4-x 139 1/2+z,-y,1/2-x 140 3/4+y,1/4+z,3/4-x 141 1/2-z,-y,1/2+x 142 3/4+y,1/4-z,3/4+x 143 1/2+z,y,1/2+x 144 3/4-y,1/4+z,3/4+x 145 1/2+x,1/2+y,z 146 3/4-y,3/4+x,1/4+z 147 1/2+x,1/2-y,-z 148 1/2+z,1/2+x,y 149 1/2-x,1/2-y,z 150 3/4+y,3/4+x,1/4-z 151 3/4-x,3/4+z,1/4+y 152 3/4+y,3/4-x,1/4+z 153 1/2-x,1/2+y,-z 154 1/2-z,1/2-x,y 155 3/4-y,3/4-x,1/4-z 156 3/4+x,3/4-z,1/4+y 157 1/2+z,1/2-x,-y 158 3/4+x,3/4+z,1/4-y 159 1/2-z,1/2+x,-y 160 3/4-x,3/4-z,1/4-y 161 3/4+z,3/4-y,1/4+x 162 1/2+y,1/2+z,x 163 3/4-z,3/4+y,1/4+x 164 1/2-y,1/2-z,x 165 3/4+z,3/4+y,1/4-x 166 1/2-y,1/2+z,-x 167 3/4-z,3/4-y,1/4-x 168 1/2+y,1/2-z,-x 169 3/4-x,3/4-y,1/4-z 170 1/2+y,1/2-x,-z 171 3/4-x,3/4+y,1/4+z 172 3/4-z,3/4-x,1/4-y 173 3/4+x,3/4+y,1/4-z 174 1/2-y,1/2-x,z 175 1/2+x,1/2-z,-y 176 1/2-y,1/2+x,-z 177 3/4+x,3/4-y,1/4+z 178 3/4+z,3/4+x,1/4-y 179 1/2+y,1/2+x,z 180 1/2-x,1/2+z,-y 181 3/4-z,3/4+x,1/4+y 182 1/2-x,1/2-z,y 183 3/4+z,3/4-x,1/4+y 184 1/2+x,1/2+z,y 185 1/2-z,1/2+y,-x 186 3/4-y,3/4-z,1/4-x 187 1/2+z,1/2-y,-x 188 3/4+y,3/4+z,1/4-x 189 1/2-z,1/2-y,x 190 3/4+y,3/4-z,1/4+x 191 1/2+z,1/2+y,x 192 3/4-y,3/4+z,1/4+x _cell_length_a 11.2471 _cell_length_b 11.2471 _cell_length_c 11.2471 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1422.707 _cell_formula_units_Z 16 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 5.4419 _exptl_crystal_F_000 1841 _exptl_absorpt_coefficient_mu 3.248 _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _diffrn_ambient_temperature 773 _diffrn_radiation_type X-ray _diffrn_radiation_wavelength 0.41853 _pd_meas_2theta_range_min 3.020 _pd_meas_2theta_range_max 30.500 _pd_meas_2theta_range_inc 0.02 _pd_meas_number_of_points 1375 _refine_ls_R_factor_all 0.0301 _refine_ls_R_factor_gt 0.0293 _refine_ls_wR_factor_gt 0.0176 _refine_ls_wR_factor_ref 0.0178 _refine_ls_number_parameters 59 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 0.6283 _refine_ls_shift/su_mean 0.0389 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sb -2.917 0.604 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _pd_proc_2theta_range_min 3.02 _pd_proc_2theta_range_max 30.5 _pd_proc_2theta_range_inc 0.02 _pd_proc_ls_background_function '36 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0201 _pd_proc_ls_prof_wR_factor 0.0294 _pd_proc_ls_prof_wR_expected 0.0238 _pd_proc_ls_profile_function Pseudo-Voigt loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group Sb Sb2 0.88704(13) 0.88704(13) 0.88704(13) 0.0264(14) Uiso d ? 1 32 ? ? O O1 0.188(2) 0 0 0.0264(14) Uiso d ? 1 48 ? ? 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 Sb2 O1 ? 5_666 1.986(10) yes Sb2 O1 ? 55_655 2.936(16) yes Sb2 O1 ? 104_565 2.936(16) yes Sb2 O1 ? 10_666 1.986(10) yes Sb2 O1 ? 165_556 2.936(16) yes Sb2 O1 ? 22_666 1.986(10) yes O1 O1 ? 50_544 2.979(8) yes O1 O1 ? 4_555 2.99(2) yes O1 O1 ? 8_555 2.979(8) yes O1 O1 ? 10_555 2.99(2) yes O1 O1 ? 65_544 2.979(8) yes O1 O1 ? 18_555 2.99(2) yes O1 O1 ? 21_555 2.979(8) yes O1 O1 ? 22_555 2.99(2) yes