B-IncStrDB
Home
(current)
Explore the database
Validate CIF
Report an error
About us
Log in
Download CIF
#\#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 # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'Jana2006 Version : 06/12/2007' _journal_date_recd_electronic 2007-12-06 _journal_date_accepted 2008-01-17 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2008 _journal_volume 64 _journal_issue 2 _journal_page_first 160 _journal_page_last 171 _journal_paper_doi https://doi.org/10.1107/S0108768108001870 _journal_paper_category FA _journal_coeditor_code SN5063 _publ_contact_author_name 'Arakcheeva, Alla' _publ_contact_author_address ;Ecole Polytechnique Federale de Lausanne Laboratoire de Cristallographie BSP Dorigny CH-1015 Lausanne Switzerland ; _publ_contact_author_email 'Alla.Arakcheeva@epfl.ch' _publ_contact_author_fax '+41 (0)21 693 0634' _publ_contact_author_phone '+41 (0)21 693 0639' _publ_section_title ;KSm(MoO~4~)~2~, an incommensurately modulated and partially disordered scheelite-like structure ; loop_ _publ_author_name _publ_author_address 'Arakcheeva, Alla' ;Ecole Polytechnique Federale de Lausanne Laboratoire de Cristallographie BSP Dorigny CH-1015 Lausanne Switzerland ; 'Pattison, Philip' ;Ecole Polytechnique Federale de Lausanne Laboratoire de Cristallographie BSP Dorigny CH-1015 Lausanne Switzerland Swiss-Norwegian Beamline ESRF BP-220 F-38043 Grenoble CEDEX France ; 'Chapuis, Gervais' ;Ecole Polytechnique Federale de Lausanne Laboratoire de Cristallographie BSP Dorigny CH-1015 Lausanne Switzerland ; 'Rossell, Marta' ;EMAT University of Antwerp Groenenborgerlaan 171 B-2020 Antwerp Belgium ; 'Filaretov, Andrey' ;Ecole Polytechnique Federale de Lausanne Laboratoire de Cristallographie BSP Dorigny CH-1015 Lausanne Switzerland ; 'Morozov, Vladimir' ;Department of Chemistry Moscow State University 119899 Moscow Russia ; 'Van Tendeloo, Gustaaf' ;EMAT University of Antwerp Groenenborgerlaan 171 B-2020 Antwerp Belgium ; data_I _chemical_name_systematic ; potassium samarium molybdenum oxide ; _chemical_name_common 'KSm(MoO4)2' _chemical_formula_moiety "(K1+),(Sm3+),(MoO4 2-)2" _chemical_formula_sum 'K1 Mo2 O8 Sm1' _chemical_formula_structural 'KSm(MoO4)2' _chemical_formula_analytical 'KSm(MoO4)2' _chemical_formula_iupac 'KSm(MoO4)2' _chemical_formula_weight 509.3 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'I2/b(\a\b0)00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2+1/2,x3,-x4 3 -x1,-x2,-x3,-x4 4 x1,x2+1/2,-x3,x4 5 x1+1/2,x2+1/2,x3+1/2,x4 6 -x1+1/2,-x2,x3+1/2,-x4 7 -x1+1/2,-x2+1/2,-x3+1/2,-x4 8 x1+1/2,x2,-x3+1/2,x4 _cell_length_a 5.5279(2) _cell_length_b 5.2994(2) _cell_length_c 11.78410(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 91.1388(5) _cell_volume 345.1445 _cell_formula_units_Z 2 _cell_measurement_temperature 273 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.56771(5) -0.12682(8) 0.00000 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 4.8993 _exptl_crystal_density_meas ? _exptl_crystal_density_method none _exptl_crystal_F_000 458 _exptl_absorpt_coefficient_mu 12.588 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.7114 _diffrn_radiation_monochromator 'Si(111)' _diffrn_measurement_device_type 'MAR345' _refine_special_details ;Two complementary waves, K and Sm, have been used for the occupation modulation of the (K,Sm) position ; _refine_ls_R_factor_all 0.0139 _refine_ls_R_factor_gt 0.0139 _refine_ls_wR_factor_gt 0.0160 _refine_ls_wR_factor_ref 0.0160 _refine_ls_number_parameters 42 _refine_ls_number_restraints 1 _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.0018 _refine_ls_shift/su_mean 0.0002 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt Main 'Main reflections' 0.0115 Sat1 '1st-order satellites' 0.0160 Sat2 '2nd-order satellites' 0.0169 Sat3 '3rd-order satellites' 0.0125 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K 0.203 0.254 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Sm -0.105 3.487 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Mo -1.664 0.702 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' 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_disorder_assembly _atom_site_disorder_group K K 0.5 0.25 0.866136 0.0251 Uiso d . 0.5 . . Sm Sm 0.5 0.25 0.8780(5) 0.0001(3) Uiso d . 0.5 . . Mo Mo 0.5 0.25 0.37801(8) 0.0126(2) Uiso d . 1 . . O O1 0.3543(3) 0.0109(4) 0.29180(17) 0.0093(8) Uiso d . 1 . . O O2 0.7632(5) 0.3985(4) 0.04196(18) 0.0225(9) Uiso d . 1 . . 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 0.56771 -0.12682 0.00000 2 1.13542 -0.25364 0.00000 3 1.70313 -0.38046 0.00000 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 Kx1 K x 1 Ky1 K y 1 Kz1 K z 1 Smx1 Sm x 1 Smy1 Sm y 1 Smz1 Sm z 1 Smx2 Sm x 2 Smy2 Sm y 2 Smz2 Sm z 2 Mox1 Mo x 1 Moy1 Mo y 1 Moz1 Mo 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 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Kx1 0 -0.0531(9) Ky1 0 0.0025(14) Kz1 0.019 0 Smx1 0 0.0130(8) Smy1 0 0.0358(7) Smz1 0.00344(13) 0 Smx2 0 0.0026(10) Smy2 0 0.0261(8) Smz2 0.0055(3) 0 Mox1 0 0.0332(2) Moy1 0 -0.00630(19) Moz1 0.01375(13) 0 O1x1 0.0016(8) 0.0273(8) O1y1 0.0251(9) 0.0070(9) O1z1 0.0070(3) -0.0120(4) O2x1 0.0346(7) 0.0138(7) O2y1 0.0135(10) -0.0258(10) O2z1 -0.0057(4) 0.0015(4) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Ko1 K 1 Ko2 K 2 Ko3 K 3 Moo1 Sm 1 Moo2 Sm 2 Moo3 Sm 3 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Ko1 0.5780(11) 0 Ko2 0.003(5) 0 Ko3 -0.1697(18) 0 Moo1 -0.5780(11) 0 Moo2 -0.003(5) 0 Moo3 0.1697(18) 0 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 K O1 . 5_555 yes 2.918(6) 2.185(6) 2.575(6) K O1 . 6_555 yes 2.918(6) 2.188(7) 2.573(6) K O1 . 3_656 yes 2.851(5) 2.094(5) 2.523(6) K O1 . 4_556 yes 2.852(5) 2.095(5) 2.522(6) K O2 . 1_556 yes 2.806(6) 2.487(5) 2.645(6) K O2 . 2_656 yes 2.807(5) 2.487(5) 2.644(6) K O2 . 3_666 yes 2.788(7) 2.474(8) 2.635(7) K O2 . 4_546 yes 2.788(7) 2.474(8) 2.637(7) Sm O1 . 5_555 yes 2.896(6) 2.395(6) 2.566(7) Sm O1 . 6_555 yes 2.893(6) 2.395(6) 2.569(7) Sm O1 . 3_656 yes 2.899(6) 2.386(6) 2.545(6) Sm O1 . 4_556 yes 2.899(6) 2.386(6) 2.543(6) Sm O2 . 1_556 yes 2.779(7) 2.442(7) 2.546(6) Sm O2 . 2_656 yes 2.779(7) 2.443(7) 2.550(6) Sm O2 . 3_666 yes 2.824(8) 2.378(6) 2.563(7) Sm O2 . 4_546 yes 2.827(9) 2.378(6) 2.565(7) Mo O1 . . yes 1.847(5) 1.765(5) 1.807(5) Mo O1 . 2_655 yes 1.847(5) 1.765(5) 1.807(5) Mo O1 . 7_555 yes 3.262(5) 2.931(5) 3.095(5) Mo O1 . 8_555 yes 3.262(5) 2.931(5) 3.092(5) Mo O2 . 5_445 yes 3.254(5) 2.687(5) 2.970(5) Mo O2 . 6_665 yes 3.254(5) 2.687(5) 2.970(5) Mo O2 . 7_655 yes 1.843(5) 1.783(5) 1.812(5) Mo O2 . 8_455 yes 1.843(5) 1.783(5) 1.812(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_publ_flag _geom_angle_max _geom_angle_min _geom_angle_av O1 K O1 5_555 . 6_555 yes 151.06(18) 130.09(15) 137.92(17) O1 K O1 5_555 . 3_656 yes 94.8(2) 64.00(17) 77.64(17) O1 K O1 5_555 . 4_556 yes 78.6(2) 65.26(18) 71.27(18) O1 K O2 5_555 . 1_556 yes 72.30(17) 70.9(2) 71.48(18) O1 K O2 5_555 . 2_656 yes 158.17(16) 137.17(17) 147.73(19) O1 K O2 5_555 . 3_666 yes 107.2(3) 92.9(3) 100.3(2) O1 K O2 5_555 . 4_546 yes 103.5(3) 88.6(2) 95.39(19) O1 K O1 6_555 . 3_656 yes 78.6(2) 65.26(18) 71.30(18) O1 K O1 6_555 . 4_556 yes 94.8(2) 64.00(17) 77.71(17) O1 K O2 6_555 . 1_556 yes 158.17(16) 137.17(17) 147.70(19) O1 K O2 6_555 . 2_656 yes 72.30(17) 71.0(2) 71.49(18) O1 K O2 6_555 . 3_666 yes 103.4(3) 88.6(2) 95.45(19) O1 K O2 6_555 . 4_546 yes 107.2(3) 92.9(3) 100.2(2) O1 K O1 3_656 . 4_556 yes 90.8(2) 75.25(15) 80.86(17) O1 K O2 3_656 . 1_556 yes 139.2(3) 112.5(2) 124.5(2) O1 K O2 3_656 . 2_656 yes 130.1(2) 122.8(3) 126.5(2) O1 K O2 3_656 . 3_666 yes 166.83(18) 143.52(16) 153.17(19) O1 K O2 3_656 . 4_546 yes 80.0(3) 68.26(19) 73.52(19) O1 K O2 4_556 . 1_556 yes 130.1(2) 122.8(3) 126.5(2) O1 K O2 4_556 . 2_656 yes 139.2(3) 112.5(2) 124.6(2) O1 K O2 4_556 . 3_666 yes 80.1(3) 68.3(2) 73.55(19) O1 K O2 4_556 . 4_546 yes 166.83(18) 143.51(16) 153.14(19) O2 K O2 1_556 . 2_656 yes 89.04(16) 65.80(15) 78.10(15) O2 K O2 1_556 . 3_666 yes 87.31(16) 66.63(15) 77.83(18) O2 K O2 1_556 . 4_546 yes 68.8(2) 61.64(18) 64.97(18) O2 K O2 2_656 . 3_666 yes 68.8(2) 61.64(18) 65.00(18) O2 K O2 2_656 . 4_546 yes 87.31(16) 66.64(15) 77.80(18) O2 K O2 3_666 . 4_546 yes 142.56(15) 119.25(16) 132.13(16) O1 Sm O1 5_555 . 6_555 yes 135.91(19) 129.3(3) 133.4(2) O1 Sm O1 5_555 . 3_656 yes 83.0(2) 68.8(2) 75.0(2) O1 Sm O1 5_555 . 4_556 yes 72.3(2) 66.74(18) 69.50(18) O1 Sm O2 5_555 . 1_556 yes 83.2(2) 61.60(19) 73.5(2) O1 Sm O2 5_555 . 2_656 yes 164.6(2) 137.5(2) 151.7(2) O1 Sm O2 5_555 . 3_666 yes 118.4(3) 85.6(2) 101.3(2) O1 Sm O2 5_555 . 4_546 yes 99.4(3) 91.1(2) 95.4(2) O1 Sm O1 6_555 . 3_656 yes 72.3(2) 66.74(18) 69.49(18) O1 Sm O1 6_555 . 4_556 yes 83.0(2) 68.81(19) 75.2(2) O1 Sm O2 6_555 . 1_556 yes 164.8(2) 137.5(2) 151.4(2) O1 Sm O2 6_555 . 2_656 yes 83.2(2) 61.60(18) 73.2(2) O1 Sm O2 6_555 . 3_666 yes 99.4(3) 91.1(2) 95.3(2) O1 Sm O2 6_555 . 4_546 yes 118.4(3) 85.6(2) 100.9(2) O1 Sm O1 3_656 . 4_556 yes 79.8(2) 74.7(2) 78.04(19) O1 Sm O2 3_656 . 1_556 yes 130.33(18) 119.5(2) 125.5(3) O1 Sm O2 3_656 . 2_656 yes 140.6(3) 117.6(3) 127.4(2) O1 Sm O2 3_656 . 3_666 yes 152.8(3) 143.43(19) 149.8(2) O1 Sm O2 3_656 . 4_546 yes 78.2(2) 67.3(2) 73.3(2) O1 Sm O2 4_556 . 1_556 yes 140.6(3) 117.6(3) 127.6(2) O1 Sm O2 4_556 . 2_656 yes 130.33(17) 119.4(2) 125.6(3) O1 Sm O2 4_556 . 3_666 yes 78.2(2) 67.4(2) 73.4(2) O1 Sm O2 4_556 . 4_546 yes 152.8(3) 143.48(19) 149.8(2) O2 Sm O2 1_556 . 2_656 yes 89.7(2) 75.59(18) 79.33(19) O2 Sm O2 1_556 . 3_666 yes 91.19(19) 72.42(18) 78.8(2) O2 Sm O2 1_556 . 4_546 yes 70.9(2) 64.0(2) 67.1(2) O2 Sm O2 2_656 . 3_666 yes 70.9(2) 64.0(2) 67.1(2) O2 Sm O2 2_656 . 4_546 yes 91.29(19) 72.41(18) 78.64(19) O2 Sm O2 3_666 . 4_546 yes 143.4(3) 131.5(2) 134.8(2) O1 Mo O1 . . 2_655 yes 116.0(2) 106.7(2) 111.2(2) O1 Mo O1 . . 7_555 yes 78.89(19) 59.89(19) 69.22(19) O1 Mo O1 . . 8_555 yes 72.24(18) 63.34(18) 67.97(18) O1 Mo O2 . . 5_445 yes 78.31(19) 71.71(19) 75.00(19) O1 Mo O2 . . 6_665 yes 177.32(19) 167.34(19) 172.98(19) O1 Mo O2 . . 7_655 yes 112.7(2) 102.8(2) 107.8(2) O1 Mo O2 . . 8_455 yes 106.9(2) 105.0(2) 106.2(2) O1 Mo O1 2_655 . 7_555 yes 72.24(18) 63.34(18) 68.03(18) O1 Mo O1 2_655 . 8_555 yes 78.88(19) 59.89(19) 69.37(19) O1 Mo O2 2_655 . 5_445 yes 177.32(19) 167.34(19) 172.90(19) O1 Mo O2 2_655 . 6_665 yes 78.31(19) 71.71(19) 74.93(19) O1 Mo O2 2_655 . 7_655 yes 106.9(2) 105.0(2) 106.2(2) O1 Mo O2 2_655 . 8_455 yes 112.7(2) 102.8(2) 107.7(2) O1 Mo O1 7_555 . 8_555 yes 100.75(14) 97.84(15) 99.18(14) O1 Mo O2 7_555 . 5_445 yes 117.71(13) 110.06(13) 113.82(13) O1 Mo O2 7_555 . 6_665 yes 119.43(15) 112.35(15) 115.95(15) O1 Mo O2 7_555 . 7_655 yes 171.62(19) 166.4(2) 169.33(19) O1 Mo O2 7_555 . 8_455 yes 76.75(19) 67.19(19) 72.03(19) O1 Mo O2 8_555 . 5_445 yes 119.43(15) 112.34(15) 115.88(15) O1 Mo O2 8_555 . 6_665 yes 117.71(13) 110.06(13) 113.87(13) O1 Mo O2 8_555 . 7_655 yes 76.75(19) 67.19(19) 72.00(19) O1 Mo O2 8_555 . 8_455 yes 171.62(19) 166.4(2) 169.35(19) O2 Mo O2 5_445 . 6_665 yes 101.30(17) 96.79(14) 98.93(15) O2 Mo O2 5_445 . 7_655 yes 74.80(19) 70.46(19) 72.62(19) O2 Mo O2 5_445 . 8_455 yes 74.7(2) 60.9(2) 67.7(2) O2 Mo O2 6_665 . 7_655 yes 74.7(2) 60.9(2) 67.7(2) O2 Mo O2 6_665 . 8_455 yes 74.80(19) 70.46(19) 72.59(19) O2 Mo O2 7_655 . 8_455 yes 124.6(3) 110.2(2) 117.2(2)