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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_comp1012987355 loop_ _publ_author_name _publ_author_address 'Ren, Y.' ;Chemical Physics Materials Science Center University of Groningen Nijenborgh 4 9747 AG Groningen The Netherlands ; 'Baas, J.' ;Chemical Physics Materials Science Center University of Groningen Nijenborgh 4 9747 AG Groningen The Netherlands ; 'Meetsma, A.' ;Chemical Physics Materials Science Center University of Groningen Nijenborgh 4 9747 AG Groningen The Netherlands ; 'de Boer, J.L.' ;Chemical Physics Materials Science Center University of Groningen Nijenborgh 4 9747 AG Groningen The Netherlands ; 'Wiegers, G.A.' ;Chemical Physics Materials Science Center University of Groningen Nijenborgh 4 9747 AG Groningen The Netherlands ; _publ_section_title 'Vacancies and localization in the incommensurate intergrowth compound (La~0.95~Se)~1.2~VSe~2~' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 52 _journal_year 1996 _journal_page_first 398 _journal_page_last 405 _journal_paper_doi https://doi.org/10.1107/S0108768195010536 _publ_contact_author_name 'Ren, Y.' _publ_contact_author_address ;Chemical Physics Materials Science Center University of Groningen Nijenborgh 4 9747 AG Groningen The Netherlands ; _publ_contact_author_email ? _chemical_formula_sum 'La1.1495 Se3.21 V1' _cell_length_a 3.576(3) _cell_length_b 6.100(2) _cell_length_c 11.690(2) _cell_angle_alpha 95.12(2) _cell_angle_beta 85.96(2) _cell_angle_gamma 89.91(2) _space_group_crystal_system triclinic _space_group_ssg_name 'C -1 (\a,\b,\g)' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4+1/2 4 -x1+1/2,-x2+1/2,-x3,-x4+1/2 _exptl_crystal_type_of_structure comp _cell_subsystems_number 2 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.6050(7) 0.0020(7) -0.007(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 VSe2 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 LaSe 0 0 0 1 0 1 0 0 0 0 1 0 1 0 0 0 _diffrn_source x-ray _diffrn_reflns_number 2784 _diffrn_reflns_av_R_equivalents 0.015 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt All 'All reflections' 2125 0.0454 Vse2 'Reflections of subsystem 1' 684 0.0478 LaSe 'Reflections of subsystem 2' 1316 0.0463 Common 'Common reflections' 125 0.0325 loop_ _atom_type_symbol V Se La loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type V1 V 1 1 0.25 0.25 0.5 Uani Se1 Se 1 1 0.2809(2) 0.56279(8) 0.37186(5) Uani La2 La 2 0.951(3) -0.02388(8) 0.27649(7) 0.16373(4) Uani Se2 Se 2 1 -0.0147(1) 0.7666(1) 0.10087(6) 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 V1 0.0345(11) 0.0180(9) 0.0088(6) 0.0032(8) -0.0008(7) 0.0010(6) Se1 0.0149(3) 0.0073(2) 0.0145(3) -0.0008(2) -0.0008(3) 0.0009(2) La2 0.0135(2) 0.0091(2) 0.0109(2) -0.0005(2) -0.0006(2) 0.0005(2) Se2 0.0134(3) 0.0102(3) 0.0110(3) -0.0003(3) -0.0006(2) -0.0005(2) 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 0.6050 0.0020 -0.007 2 1.2100 0.0040 -0.014 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 V1x1 V1 x 1 V1x2 V1 x 2 V1y1 V1 y 1 V1y2 V1 y 2 V1z1 V1 z 1 V1z2 V1 z 2 Se1x1 Se1 x 1 Se1x2 Se1 x 2 Se1y1 Se1 y 1 Se1y2 Se1 y 2 Se1z1 Se1 z 1 Se1z2 Se1 z 2 La2x1 La2 x 1 La2x2 La2 x 2 La2y1 La2 y 1 La2y2 La2 y 2 La2z1 La2 z 1 La2z2 La2 z 2 Se2x1 Se2 x 1 Se2x2 Se2 x 2 Se2y1 Se2 y 1 Se2y2 Se2 y 2 Se2z1 Se2 z 1 Se2z2 Se2 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos V1x1 0 0.008(3) V1x2 -0.017(2) 0 V1y1 0 -0.0020(7) V1y2 0.0023(8) 0 V1z1 0 -0.0002(4) V1z2 -0.0024(3) 0 Se1x1 -0.009(1) 0.001(1) Se1x2 0.0148(8) 0.0034(8) Se1y1 -0.0021(2) 0.0020(2) Se1y2 0.0026(3) -0.0007(3) Se1z1 -0.0008(2) 0.0002(2) Se1z2 -0.0066(2) 0.0054(2) La2x1 0.0005(5) 0.0008(5) La2x2 0.0052(3) -0.0083(3) La2y1 -0.0146(2) 0.0059(2) La2y2 -0.0002(3) 0.0018(3) La2z1 0.0003(2) 0.0009(2) La2z2 -0.0043(2) -0.0017(2) Se2x1 0.0007(8) 0.0012(8) Se2x2 -0.0005(5) 0.0022(5) Se2y1 -0.0072(3) 0.0021(3) Se2y2 0.0003(5) 0.0007(5) Se2z1 0.0008(3) -0.0011(3) Se2z2 -0.0022(3) -0.0010(3)