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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_K_Mo loop_ _publ_author_name 'Schutte, W.J.' 'de Boer, J.L.' _publ_section_title ;The incommensurately modulated structure of the blue bronzes K~0.3~MoO~3~ and Rb~0.3~MoO~3~ ; _journal_name_full 'Acta Cryst. B' _journal_volume 49 _journal_year 1993 _journal_page_first 579 _journal_page_last 591 _journal_paper_doi https://doi.org/10.1107/S0108768192006578 _cell_length_a 18.162(2) _cell_length_b 7.554(1) _cell_length_c 19.632(2) _cell_angle_alpha 90 _cell_angle_beta 117.393(6) _cell_angle_gamma 90 _cell_volume 2391.4(5) _cell_formula_units_Z 40 _exptl_crystal_density_diffrn 4.3222 _exptl_absorpt_coefficient_mu 5.708 _cell_measurement_temperature 100 _space_group_crystal_system monoclinic _space_group_ssg_name_WJJ 'C:C 2/m:s -1' _space_group_ssg_name X2/m(0\b0)s0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2+x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2-x4 5 1/2+x1,1/2+x2,x3,1/2+x4 6 1/2-x1,1/2+x2,-x3,x4 7 1/2-x1,1/2-x2,-x3,1/2-x4 8 1/2+x1,1/2-x2,x3,-x4 9 x1,x2,1/2+x3,1/2+x4 10 -x1,x2,1/2-x3,x4 11 -x1,-x2,1/2-x3,1/2-x4 12 x1,-x2,1/2+x3,-x4 13 1/2+x1,1/2+x2,1/2+x3,x4 14 1/2-x1,1/2+x2,1/2-x3,1/2+x4 15 1/2-x1,1/2-x2,1/2-x3,-x4 16 1/2+x1,1/2-x2,1/2+x3,1/2-x4 _space_group_name_H-M_alt 'C 1 2/m 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,z 9 x,y,1/2+z 10 -x,y,1/2-z 11 -x,-y,1/2-z 12 x,-y,1/2+z 13 1/2+x,1/2+y,1/2+z 14 1/2-x,1/2+y,1/2-z 15 1/2-x,1/2-y,1/2-z 16 1/2+x,1/2-y,1/2+z _chemical_formula_sum 'K0.3 Mo1 O3' _chemical_formula_weight 155.7 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 100 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 1 _exptl_special_details ; Main reflections were measured from a small single crystal. Satellites were collected from a different larger single crystal. ; _refine_special_details ? loop_ _atom_type_symbol K Mo O loop_ _atom_site_label _atom_site_type_symbol _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type K1 K 4 1 0.5 0 0.25 ? Uani K2 K 8 1 0.31163(4) 0.5 0.14074(4) ? Uani Mo1 Mo 8 1 0.22647(1) 0 0.08728(1) ? Uani Mo2 Mo 16 1 0.08019(1) 0.25493(2) -0.02115(1) ? Uani Mo3 Mo 16 1 -0.13818(1) 0.24982(2) -0.17319(1) ? Uani O1 O 8 1 0.25 0.25 0.25 ? Uani O2 O 8 1 0.2509(2) 0 0.0130(1) ? Uani O3 O 8 1 0.3196(1) 0 0.1681(1) ? Uani O4 O 8 1 0.0804(1) 0.5 -0.0056(1) ? Uani O5 O 8 1 0.0891(1) 0 -0.0034(1) ? Uani O6 O 8 1 -0.1555(1) 0 -0.1561(1) ? Uani O7 O 8 1 -0.1406(2) 0.5 -0.1652(1) ? Uani O8 O 16 1 0.1027(1) 0.2540(2) -0.0956(1) ? Uani O9 O 16 1 0.1861(1) 0.2437(2) 0.0809(1) ? Uani O10 O 16 1 -0.0874(1) 0.2194(2) -0.2261(1) ? Uani O11 O 16 1 -0.0374(1) 0.2460(2) -0.0733(1) ? Uani _refine_ls_mod_func_description 'Displacive modulation:Fourier series. 1st-order harmonics.' _refine_ls_F_calc_details 'Gaussian integration' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0.748(1) 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 0.748 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 K1y1 K1 y 1 K2x1 K2 x 1 K2y1 K2 y 1 K2z1 K2 z 1 Mo1x1 Mo1 x 1 Mo1y1 Mo1 y 1 Mo1z1 Mo1 z 1 Mo2x1 Mo2 x 1 Mo2y1 Mo2 y 1 Mo2z1 Mo2 z 1 Mo3x1 Mo3 x 1 Mo3y1 Mo3 y 1 Mo3z1 Mo3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O4x1 O4 x 1 O4y1 O4 y 1 O4z1 O4 z 1 O5x1 O5 x 1 O5y1 O5 y 1 O5z1 O5 z 1 O6x1 O6 x 1 O6y1 O6 y 1 O6z1 O6 z 1 O7x1 O7 x 1 O7y1 O7 y 1 O7z1 O7 z 1 O8x1 O8 x 1 O8y1 O8 y 1 O8z1 O8 z 1 O9x1 O9 x 1 O9y1 O9 y 1 O9z1 O9 z 1 O10x1 O10 x 1 O10y1 O10 y 1 O10z1 O10 z 1 O11x1 O11 x 1 O11y1 O11 y 1 O11z1 O11 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin K1y1 -0.0043(4) 0 K2x1 0 -0.0004(1) K2y1 -0.0020(3) 0 K2z1 0 -0.0001(1) Mo1x1 0 0.00103(4) Mo1y1 -0.0027(1) 0 Mo1z1 0 0.00119(4) Mo2x1 -0.00016(4) 0.00163(3) Mo2y1 0.00069(6) -0.00124(8) Mo2z1 -0.00026(4) 0.00074(3) Mo3x1 0.00019(4) 0.00237(3) Mo3y1 0.00027(7) 0.00031(9) Mo3z1 -0.00017(4) 0.00151(3) O1x1 0 0.0001(4) O1y1 0 -0.002(1) O1z1 0 0.0012(4) O2x1 0 -0.0008(5) O2y1 -0.0033(9) 0 O2z1 0 0.0001(4) O3x1 0 0.0018(4) O3y1 -0.0034(9) 0 O3z1 0 0.0001(4) O4x1 0 -0.0002(4) O4y1 -0.0017(9) 0 O4z1 0 -0.0011(4) O5x1 0 -0.0014(4) O5y1 -0.0028(9) 0 O5z1 0 -0.0017(4) O6x1 0 0.0012(4) O6y1 -0.0004(9) 0 O6z1 0 -0.0007(4) O7x1 0 0.0015(4) O7y1 -0.0022(9) 0 O7z1 0 -0.0005(4) O8x1 -0.0002(4) 0.0016(3) O8y1 -0.0020(6) -0.0007(8) O8z1 -0.0003(4) 0.0009(3) O9x1 -0.0002(4) 0.0011(2) O9y1 -0.0007(6) -0.0011(7) O9z1 -0.0001(3) 0.0005(2) O10x1 0.0001(3) 0.0003(3) O10y1 -0.0021(7) 0.0014(6) O10z1 -0.0001(3) -0.0003(3) O11x1 -0.0001(4) 0.0009(2) O11y1 -0.0018(6) 0.0012(7) O11z1 0.0000(3) -0.0004(2) _reflns_number_gt 7985 _refine_ls_R_factor_gt 0.032 _refine_ls_wR_factor_all ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 5769 0.031 Sat1 '1st-order satellites' 2216 0.049