#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/15/4001597.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_4001597 loop_ _publ_author_name 'Levi, E.' 'Lancry, E.' 'Mitelman, A.' 'Aurbach, D.' 'Ceder, G.' 'Morgan, D.' 'Isnard, O.' _publ_section_title ; Phase Diagram of Mg Insertion into Chevrel Phases, MgxMo6T8(T = S, Se). 1. Crystal Structure of the Sulfides ; _journal_issue 23 _journal_name_full 'Chemistry of Materials' _journal_page_first 5492 _journal_paper_doi 10.1021/cm061656f _journal_volume 18 _journal_year 2006 _chemical_formula_moiety 'Mg2 Mo6 S8' _chemical_formula_sum 'Mg2 Mo6 S8' _chemical_formula_weight 880.777 _chemical_name_common 'Chevrel phase' _chemical_name_systematic ; zinc dihydroxide divanadate dihydrate ; _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3' _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _cell_formula_units_Z 3 _cell_length_a 9.7630596(10) _cell_length_b 9.7630596(10) _cell_length_c 10.3689375(10) _cell_measurement_temperature 300 _cell_volume 855.92709(15) _computing_structure_refinement FULLPROF _diffrn_ambient_temperature 300 _diffrn_measurement_device_type D1A(ILL) _diffrn_radiation_monochromator none _diffrn_radiation_probe neutron _diffrn_source 'nuclear reactor' _exptl_crystal_density_diffrn 5.127 _exptl_crystal_density_method 'not measured' _pd_char_colour black _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.100066 _pd_meas_2theta_range_max 156.80000 _pd_meas_2theta_range_min 4.10000 _pd_meas_number_of_points 1519 _pd_proc_2theta_range_inc 0.100066 _pd_proc_2theta_range_max 158.0343 _pd_proc_2theta_range_min 5.3343 _pd_proc_ls_background_function 'square polynomial for each range' _pd_proc_ls_pref_orient_corr ' ?' _pd_proc_ls_profile_function pseudo-Voigt _pd_proc_ls_prof_R_factor 3.7945 _pd_proc_ls_prof_wR_expected 6.5002 _pd_proc_ls_prof_wR_factor 4.9090 _pd_spec_mounting ' powder ' _pd_spec_mount_mode transmission _pd_spec_shape irregular _refine_ls_goodness_of_fit_all 0.6703 _refine_ls_number_parameters 27 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 6.6854 _cod_data_source_file cm061656fsi20060717_021540.cif _cod_data_source_block Mg2Mo6S8 _cod_depositor_comments ; The following automatic conversions were performed: '_space_group_crystal_system' value 'Trigonal' changed to 'trigonal' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 855.93(1) _cod_database_code 4001597 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,-z 5 y,-x+y,-z 6 x-y,x,-z 7 x+2/3,y+1/3,z+1/3 8 -y+2/3,x-y+1/3,z+1/3 9 -x+y+2/3,-x+1/3,z+1/3 10 -x+2/3,-y+1/3,-z+1/3 11 y+2/3,-x+y+1/3,-z+1/3 12 x-y+2/3,x+1/3,-z+1/3 13 x+1/3,y+2/3,z+2/3 14 -y+1/3,x-y+2/3,z+2/3 15 -x+y+1/3,-x+2/3,z+2/3 17 -x+1/3,-y+2/3,-z+2/3 18 y+1/3,-x+y+2/3,-z+2/3 19 x-y+1/3,x+2/3,-z+2/3 loop_ _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_occupancy _atom_site_type_symbol Mo 0.0162(5) 0.1665(4) 0.3953(3) 0.00418 Uiso 1.00000 MO S1 0.3052(8) 0.2713(7) 0.4048(8) 0.00633 Uiso 1.00000 S S2 0.00000 0.00000 0.2081(10) 0.00633 Uiso 1.00000 S Mg1 0.723(3) 0.465(2) 0.3346(17) 0.01267 Uiso 0.16666 MG Mg2 0.1599(20) 0.290(2) 0.8571(17) 0.01267 Uiso 0.16666 MG loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_length_neutron Mo Mo V.F._Sears_Neutron_News_3_26_(1992) 0.67150 Se Se V.F._Sears_Neutron_News_3_26_(1992) 0.28470 Mg Mg V.F._Sears_Neutron_News_3_26_(1992) 0.53750 loop_ _diffrn_radiation_type _diffrn_radiation_wavelength neutron 1.91060 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_3 _geom_angle _geom_angle_publ_flag S1 Mg1 S2 3_665 10_555 127.9(8) no S1 Mg1 S2 17_555 7_555 123.2(9) no S2 Mg1 S2 7_555 10_555 125.2(9) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mo Mo 2_555 2.689(5) yes Mo Mo 3_555 2.689(6) yes Mo Mo 5_556 2.669(6) yes Mo Mo 6_556 2.669(5) yes Mo S1 1_555 2.476(10) yes Mo S1 2_555 2.435(9) yes Mo S1 6_556 2.434(9) yes Mo S1 16_555 2.580(8) yes Mo S2 1_555 2.486(9) yes Mg1 S1 3_665 2.42(2) yes Mg1 S1 17_555 2.55(3) yes Mg1 S2 7_555 2.42(2) yes Mg1 S2 10_555 2.44(2) yes Mg1 Mg1 2_655 1.94(3) yes Mg1 Mg1 3_665 1.94(3) yes Mg1 Mg1 16_655 2.24(3) yes Mg1 Mg1 17_555 1.12(4) yes Mg1 Mg1 18_545 1.12(4) yes Mg1 Mg2 4_666 2.87(3) yes Mg1 Mg2 7_554 2.02(3) yes Mg1 Mg2 11_556 2.72(3) yes Mg1 Mg2 12_556 2.46(3) yes Mg2 Mo 5_556 2.97(2) yes Mg2 Mo 14_555 3.04(2) yes Mg2 S1 6_556 3.01(2) yes Mg2 S1 8_555 2.38(2) yes Mg2 S1 11_456 2.33(2) yes Mg2 S1 15_555 2.52(2) yes Mg2 S2 4_556 2.55(2) yes Mg2 S2 13_555 3.19(2) yes Mg2 Mg2 16_556 0.92(3) yes loop_ _pd_proc_wavelength 1.910600 1.910600