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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 loop_ _publ_author_name _publ_author_address 'Futterer, Klaus.' ;Research School of Chemistry Australian National University Canberra ACT 0200 Australia ; 'Schmid, Siegbert.' ;Research School of Chemistry Australian National University Canberra ACT 0200 Australia ; 'Thompson, John G.' ;Research School of Chemistry Australian National University Canberra ACT 0200 Australia ; 'Withers, Ray L.' ;Research School of Chemistry Australian National University Canberra ACT 0200 Australia ; 'Ishizawa, Nobuo' ;Research Laboratory of Engineering Materials Tokyo Institute of Technology Nagatsuta Midori-ku Yokohama 226 Japan ; 'Kishimoto, Shunji' ;National Laboratory for High Energy Physics Oho Tsukuba 305 Japan ; _publ_section_title 'The structure refinement of compositely modulated Nb~2~Zr~x-2~O~2x+1~ (x=12)' _journal_name_full 'Acta Crystallographica section B' _journal_volume 51 _journal_year 1995 _journal_page_first 688 _journal_page_last 697 _journal_paper_doi https://doi.org/10.1107/S010876819401431X _publ_contact_author_name 'Withers, Ray L.' _publ_contact_author_address ;Research School of Chemistry Australian National University Canberra ACT 0200 Australia ; _publ_contact_author_email ? #================================================================== data_zrf.B _chemical_formula_sum 'Nb2 Zr10 O25' _cell_length_a 5.108(1) _cell_length_b 4.997(1) _cell_length_c 5.278(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_subsystems_number 2 _cell_modulation_dimension 1 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 'Metal subsytem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 'Oxygen subsystem' 2 -1 0 1 0 1 0 0 0 0 1 0 1 0 0 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.08333 1 0 _space_group_ssg_name 'Amma(\a10)0s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1+1/2,-x2,x3,-x4 3 -x1,x2,-x3,2x2-x4+1/2 4 x1+1/2,-x2,-x3,-2x2+x4+1/2 5 -x1,-x2,-x3,-x4 6 x1+1/2,x2,-x3,x4 7 x1,-x2,x3,-2x2+x4+1/2 8 -x1+1/2,x2,x3,2x2-x4+1/2 9 x1,x2+1/2,x3+1/2,x4 10 -x1+1/2,-x2+1/2,x3+1/2,-x4 11 -x1,x2+1/2,-x3+1/2,2x2-x4+1/2 12 x1+1/2,-x2+1/2,-x3+1/2,-2x2+x4+1/2 13 -x1,-x2+1/2,-x3+1/2,-x4 14 x1+1/2,x2+1/2,-x3+1/2,x4 15 x1,-x2+1/2,x3+1/2,-2x2+x4+1/2 16 -x1+1/2,x2+1/2,x3+1/2,2x2-x4+1/2 _exptl_crystal_type_of_structure comp _diffrn_source synchrotron _diffrn_reflns_satellite_order_max 4 _refine_special_details ;Fourier amplitudes transformed to the CIF standard. Please, see the article. ; loop_ _atom_type_symbol Zr Nb O loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Zr Zr 1 0.833 4 0.25 0 0.2160(2) ? Uani Nb Nb 1 0.167 4 0.25 0 0.2160(2) ? Uani O O 2 1 16 0.25 0.2696(6) 0.5 ? Uani 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 Zr 0.0095(2) 0.0090(2) 0.0066(4) 0 0 0 Nb 0.0095(2) 0.0090(2) 0.0066(4) 0 0 0 O 0.017(2) 0.022(2) 0.025(2) 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.08333 1 0 2 0.16667 2 0 3 0.25 3 0 4 0.33333 4 0 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 Zrx2 Zr x 2 Zrx4 Zr x 4 Zry1 Zr y 1 Zry3 Zr y 3 Zrz2 Zr z 2 Zrz4 Zr z 4 Nbx2 Nb x 2 Nbx4 Nb x 4 Nby1 Nb y 1 Nby3 Nb y 3 Nbz2 Nb z 2 Nbz4 Nb z 4 Ox2 O x 2 Ox4 O x 4 Oy2 O y 2 Oy4 O y 4 Oz1 O z 1 Oz3 O z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Zrx2 0.0229(1) 0.00613(5) Zrx4 0.0004(3) 0.0003(2) Zry1 0.0157(2) 0.00206(3) Zry3 0.0048(2) 0.00199(5) Zrz2 0.0019(1) 0.00052(3) Zrz4 -0.0003(3) -0.0002(2) Nbx2 0.0229(1) 0.00613(5) Nbx4 0.0004(3) 0.0003(2) Nby1 0.0157(2) 0.00206(3) Nby3 0.0048(2) 0.00199(5) Nbz2 0.0019(1) 0.00052(3) Nbz4 -0.0003(3) -0.0002(2) Ox2 -0.0124(1) -0.198(3) Ox4 -0.061(2) 0.0076(3) Oy2 0.00496(6) 0.079(3) Oy4 0.005(1) -0.0006(1) Oz1 -0.0898(7) -0.0843(6) Oz3 -0.0158(6) 0.0191(7) 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 OU112 O U11 2 OU222 O U22 2 OU332 O U33 2 OU122 O U12 2 OU131 O U13 1 OU231 O U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_sin _atom_site_U_Fourier_param_cos OU112 0.016(3) -0.0010(2) OU222 0.006(2) -0.0004(1) OU332 0.005(3) -0.0003(2) OU122 -0.015(2) 0.0009(1) OU131 0.010(1) -0.010(1) OU231 0.003(1) -0.004(1) loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt All 'All reflections' 796 0.0633 Main 'Main reflections' 171 0.0339 Sat1 '1st-order satellites' 198 0.0928 Sat2 '2nd-order satellites' 201 0.1015 Sat3 '3rd-order satellites' 138 0.2036 Sat4 '4rd-order satellites' 89 0.3919 #================================================================== data_zr8.B1 _chemical_formula_sum 'Nb2 Zr10 O25' _cell_length_a 5.108(1) _cell_length_b 4.997(1) _cell_length_c 5.278(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_subsystems_number 2 _cell_modulation_dimension 1 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 'Metal subsytem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 'Oxygen subsystem' 2 -1 0 1 0 1 0 0 0 0 1 0 1 0 0 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.08333 1 0 _space_group_ssg_name 'Amma(\a10)0s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1+1/2,-x2,x3,-x4 3 -x1,x2,-x3,2x2-x4+1/2 4 x1+1/2,-x2,-x3,-2x2+x4+1/2 5 -x1,-x2,-x3,-x4 6 x1+1/2,x2,-x3,x4 7 x1,-x2,x3,-2x2+x4+1/2 8 -x1+1/2,x2,x3,2x2-x4+1/2 9 x1,x2+1/2,x3+1/2,x4 10 -x1+1/2,-x2+1/2,x3+1/2,-x4 11 -x1,x2+1/2,-x3+1/2,2x2-x4+1/2 12 x1+1/2,-x2+1/2,-x3+1/2,-2x2+x4+1/2 13 -x1,-x2+1/2,-x3+1/2,-x4 14 x1+1/2,x2+1/2,-x3+1/2,x4 15 x1,-x2+1/2,x3+1/2,-2x2+x4+1/2 16 -x1+1/2,x2+1/2,x3+1/2,2x2-x4+1/2 _exptl_crystal_type_of_structure comp _diffrn_source synchrotron _diffrn_reflns_satellite_order_max 4 _refine_special_details ;Fourier amplitudes transformed to the CIF standard. Please, see the article. ; loop_ _atom_type_symbol Zr Nb O loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Zr Zr 1 0.833 4 0.25 0 0.2155(1) ? Uani Nb Nb 1 0.167 4 0.25 0 0.2155(1) ? Uani O O 2 1 16 0.25 0.2699(8) 0.5 ? Uani 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 Zr 0.0067(6) 0.0092(6) 0.0027(5) 0 0 0 Nb 0.0067(6) 0.0092(6) 0.0027(5) 0 0 0 O 0.018(3) 0.028(3) 0.026(3) 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.08333 1 0 2 0.16667 2 0 3 0.25 3 0 4 0.33333 4 0 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 Zrx2 Zr x 2 Zrx4 Zr x 4 Zry1 Zr y 1 Zry3 Zr y 3 Zrz2 Zr z 2 Zrz4 Zr z 4 Nbx2 Nb x 2 Nbx4 Nb x 4 Nby1 Nb y 1 Nby3 Nb y 3 Nbz2 Nb z 2 Nbz4 Nb z 4 Ox2 O x 2 Ox4 O x 4 Oy2 O y 2 Oy4 O y 4 Oz1 O z 1 Oz3 O z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Zrx2 0.0241(3) 0.00644(8) Zrx4 0.0017(9) 0.0010(5) Zry1 0.0158(6) 0.00208(8) Zry3 0.0059(6) 0.0024(2) Zrz2 0.0016(3) 0.00044(8) Zrz4 -0.0017(9) -0.0010(5) Nbx2 0.0241(3) 0.00644(8) Nbx4 0.0017(9) 0.0010(5) Nby1 0.0158(6) 0.00208(8) Nby3 0.0059(6) 0.0024(2) Nbz2 0.0016(3) 0.00044(8) Nbz4 -0.0017(9) -0.0010(5) Ox2 -0.0120(1) -0.191(2) Ox4 -0.058(3) 0.0073(4) Oy2 0.0050(1) 0.079(2) Oy4 0.003(2) -0.0004(3) Oz1 -0.0919(7) -0.0863(7) Oz3 -0.014(1) 0.017(2) 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 OU112 O U11 2 OU222 O U22 2 OU332 O U33 2 OU122 O U12 2 OU131 O U13 1 OU231 O U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_sin _atom_site_U_Fourier_param_cos OU112 0.024(4) -0.0015(3) OU222 0.009(4) -0.0006(3) OU332 0.000(4) 0.0000(3) OU122 -0.017(3) 0.0011(2) OU131 0.014(2) -0.015(2) OU231 0.007(2) -0.007(2) loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt All 'All reflections' 205 0.0470 Main 'Main reflections' 58 0.0233 Sat1 '1st-order satellites' 54 0.1005 Sat2 '2nd-order satellites' 66 0.1018 Sat3 '3rd-order satellites' 34 0.1961 Sat4 '4rd-order satellites' 14 0.3472 #================================================================== data_zr8.B2 _chemical_formula_sum 'Nb2 Zr10 O25' _cell_length_a 5.108(1) _cell_length_b 4.997(1) _cell_length_c 5.278(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_subsystems_number 2 _cell_modulation_dimension 1 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 'Metal subsytem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 'Oxygen subsystem' 2 -1 0 1 0 1 0 0 0 0 1 0 1 0 0 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.08333 1 0 _space_group_ssg_name 'Amma(\a10)0s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1+1/2,-x2,x3,-x4 3 -x1,x2,-x3,2x2-x4+1/2 4 x1+1/2,-x2,-x3,-2x2+x4+1/2 5 -x1,-x2,-x3,-x4 6 x1+1/2,x2,-x3,x4 7 x1,-x2,x3,-2x2+x4+1/2 8 -x1+1/2,x2,x3,2x2-x4+1/2 9 x1,x2+1/2,x3+1/2,x4 10 -x1+1/2,-x2+1/2,x3+1/2,-x4 11 -x1,x2+1/2,-x3+1/2,2x2-x4+1/2 12 x1+1/2,-x2+1/2,-x3+1/2,-2x2+x4+1/2 13 -x1,-x2+1/2,-x3+1/2,-x4 14 x1+1/2,x2+1/2,-x3+1/2,x4 15 x1,-x2+1/2,x3+1/2,-2x2+x4+1/2 16 -x1+1/2,x2+1/2,x3+1/2,2x2-x4+1/2 _exptl_crystal_type_of_structure comp _diffrn_source synchrotron _diffrn_reflns_satellite_order_max 4 _refine_special_details ;Fourier amplitudes transformed to the CIF standard. Please, see the article. ; loop_ _atom_type_symbol Zr Nb O loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Zr Zr 1 0.833 4 0.25 0 0.2157(2) ? Uani Nb Nb 1 0.167 4 0.25 0 0.2157(2) ? Uani O O 2 1 16 0.25 0.2698(8) 0.5 ? Uani 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 Zr 0.0078(6) 0.0106(6) 0.0041(5) 0 0 0 Nb 0.0078(6) 0.0106(6) 0.0041(5) 0 0 0 O 0.021(3) 0.030(3) 0.028(3) 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.08333 1 0 2 0.16667 2 0 3 0.25 3 0 4 0.33333 4 0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Zro2 Zr 2 Zro4 Zr 4 Nbo2 Nb 2 Nbo4 Nb 4 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_sin _atom_site_occ_Fourier_param_cos Zro2 0.014(15) 0.004(4) Zro4 -0.23(9) -0.13(5) Nbo2 -0.014(15) -0.004(4) Nbo4 0.23(9) 0.13(5) 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 Zrx2 Zr x 2 Zrx4 Zr x 4 Zry1 Zr y 1 Zry3 Zr y 3 Zrz2 Zr z 2 Zrz4 Zr z 4 Nbx2 Nb x 2 Nbx4 Nb x 4 Nby1 Nb y 1 Nby3 Nb y 3 Nbz2 Nb z 2 Nbz4 Nb z 4 Ox2 O x 2 Ox4 O x 4 Oy2 O y 2 Oy4 O y 4 Oz1 O z 1 Oz3 O z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Zrx2 0.0247(5) 0.0066(1) Zrx4 0.0009(9) 0.0005(5) Zry1 0.0159(7) 0.00209(9) Zry3 0.0063(6) 0.0026(3) Zrz2 0.0016(3) 0.00044(8) Zrz4 -0.001(2) -0.001(1) Nbx2 0.0247(5) 0.0066(1) Nbx4 0.0009(9) 0.0005(5) Nby1 0.0159(7) 0.00209(9) Nby3 0.0063(6) 0.0026(3) Nbz2 0.0016(3) 0.00044(8) Nbz4 -0.001(2) -0.001(1) Ox2 -0.0121(1) -0.192(2) Ox4 -0.058(3) 0.0073(4) Oy2 0.0050(1) 0.079(2) Oy4 0.003(2) -0.0004(3) Oz1 -0.0919(7) -0.0863(7) Oz3 -0.0140(6) 0.0170(8) 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 OU112 O U11 2 OU222 O U22 2 OU332 O U33 2 OU122 O U12 2 OU131 O U13 1 OU231 O U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_sin _atom_site_U_Fourier_param_cos OU112 0.026(4) -0.0016(3) OU222 0.010(4) -0.0006(3) OU332 0.000(4) 0.0000(3) OU122 -0.017(4) 0.0011(3) OU131 0.014(2) -0.015(2) OU231 0.008(2) -0.008(2) loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt All 'All reflections' 205 0.0487 Main 'Main reflections' 58 0.0263 Sat1 '1st-order satellites' 54 0.0977 Sat2 '2nd-order satellites' 66 0.0953 Sat3 '3rd-order satellites' 34 0.1846 Sat4 '4rd-order satellites' 14 0.3143 #==================================================================