#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/81/1518111.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1518111 loop_ _publ_author_name 'Moutou, Jpseph-Marie' 'Chaminade, Jean-Pierre' 'Pouchard, Michel' 'Hagenmuller, Paul' _publ_section_title ; Structure cristalline de l'oxyfluoromolybdate de sodium NaMoO3F ; _journal_name_full 'Revue de Chimie Minerale' _journal_page_first 27 _journal_page_last 34 _journal_volume 23 _journal_year 1986 _chemical_formula_sum 'F Mo Na O3' _chemical_formula_weight 185.93 _space_group_IT_number 11 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90 _cell_angle_beta 110.08(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.138(3) _cell_length_b 3.715(2) _cell_length_c 6.511(3) _cell_volume 162.16(14) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.70929 _exptl_absorpt_coefficient_mu 4.027 _exptl_crystal_density_diffrn 3.808 _exptl_crystal_F_000 172 _refine_ls_number_reflns 410 _refine_ls_R_factor_gt 0.054 _cod_data_source_file RCM-1986-23-27-34.cif _cod_data_source_block NaMoO3F _cod_original_sg_symbol_H-M 'P 21/m' _cod_database_code 1518111 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z 3 -x,-y,-z 4 x,1/2-y,z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo 0.0051(5) 0.0076(5) 0.0101(5) 0.0000 0.0025(4) 0.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Mo Mo Uani 0.2146(2) 0.25000 0.1028(2) 1.000 0.0076(3) O1 O Uiso 0.4476(18) 0.25000 0.293(2) 0.750 0.033(3) O2 O Uiso 0.1243(15) 0.75000 0.0892(17) 0.750 0.0113(19) O3 O Uiso 0.0991(14) 0.25000 0.3652(15) 0.750 0.0062(17) O4 O Uiso -0.2624(16) 0.75000 0.1401(18) 0.750 0.0155(12) F1 F Uiso 0.4476(18) 0.25000 0.293(2) 0.250 0.033(3) F2 F Uiso 0.1243(15) 0.75000 0.0892(17) 0.250 0.0113(19) F3 F Uiso 0.0991(14) 0.25000 0.3652(15) 0.250 0.0062(17) F4 F Uiso -0.2624(16) 0.75000 0.1401(18) 0.250 0.0155(12) Na Na Uiso -0.2039(10) 0.25000 0.4132(12) 1.000 0.0186(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mo O2 104.9(3) . . yes O1 Mo O3 88.1(5) . . yes O1 Mo O2 104.9(3) . 1_545 yes O1 Mo O2 167.3(5) . 2_545 yes O1 Mo O4 102.5(6) . 2_545 yes O2 Mo O3 79.9(3) . . yes O2 Mo O2 143.1(5) . 1_545 yes O2 Mo O2 73.0(3) . 2_545 yes O2 Mo O4 97.1(3) . 2_545 yes O2 Mo O3 79.9(3) 1_545 . yes O2 Mo O3 79.2(4) 2_545 . yes O3 Mo O4 169.4(5) . 2_545 yes F1 Mo F2 104.9(3) . . yes F1 Mo F3 88.1(5) . . yes F2 Mo F3 79.9(3) . . yes O2 Mo O2 73.0(3) 1_545 2_545 yes O2 Mo O4 97.1(3) 1_545 2_545 yes O2 Mo O4 90.2(5) 2_545 2_545 yes Mo F2 Mo 143.1(6) . 1_565 yes Mo F2 Mo 107.0(3) . 2_555 yes Mo F2 Mo 107.0(3) 1_565 2_555 yes Mo O2 Mo 143.1(6) . 1_565 yes Mo O2 Mo 107.0(3) . 2_555 yes Mo O2 Mo 107.0(3) 1_565 2_555 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo O1 1.699(13) . yes Mo O2 1.958(4) . yes Mo O3 2.137(10) . yes Mo F1 1.699(13) . yes Mo F2 1.958(4) . yes Mo F3 2.137(10) . yes Mo O2 1.958(4) 1_545 yes Mo O2 2.310(11) 2_545 yes Mo O4 1.729(11) 2_545 yes