#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/15/4001596.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_4001596 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 'Mg Mo6 S8' _chemical_formula_sum 'Mg Mo6 S8' _chemical_formula_weight 856.56 _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 9.4592714(6) _cell_length_b 9.4592714(6) _cell_length_c 10.5588446(5) _cell_measurement_temperature 300 _cell_volume 818.20551(8) _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 5.215 _exptl_crystal_density_method 'not measured' _pd_char_colour black _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.100065 _pd_meas_2theta_range_max 157.80000 _pd_meas_2theta_range_min 4.90000 _pd_meas_number_of_points 1530 _pd_proc_2theta_range_inc 0.100065 _pd_proc_2theta_range_max 159.0834 _pd_proc_2theta_range_min 6.1834 _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 5.9535 _pd_proc_ls_prof_wR_expected 7.9804 _pd_proc_ls_prof_wR_factor 7.7958 _pd_spec_mounting ' powder ' _pd_spec_mount_mode transmission _pd_spec_shape irregular _refine_ls_goodness_of_fit_all 1.590 _refine_ls_number_parameters 28 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 5.6199 _cod_data_source_file cm061656fsi20060717_021540.cif _cod_data_source_block MgMo6S8 _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 818.21(1) _cod_database_code 4001596 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 0.01631(16) 0.17137(14) 0.39324(12) 0.00418 Uiso 1.00000 MO S1 0.3173(4) 0.2808(4) 0.4118(3) 0.00633 Uiso 1.00000 S S2 0.00000 0.00000 0.2115(6) 0.00633 Uiso 1.00000 S Mg 0.699(6) 0.440(3) 0.327(3) 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 Mg S2 3_665 10_555 124.5(11) no S1 Mg S2 17_555 7_555 125.1(13) no S2 Mg S2 7_555 10_555 136.2(11) 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 2.683(2) yes Mo Mo 3_555 2.683(2) yes Mo Mo 5_556 2.735(2) yes Mo Mo 6_556 2.735(2) yes Mo S1 1_555 2.502(5) yes Mo S1 2_555 2.444(5) yes Mo S1 6_556 2.431(4) yes Mo S1 16_555 2.500(4) yes Mo S2 1_555 2.466(5) yes Mg S1 3_665 2.57(4) yes Mg S1 17_555 2.43(4) yes Mg S2 7_555 2.47(3) yes Mg S2 10_555 2.34(3) yes Mg Mg 2_655 1.55(4) yes Mg Mg 3_665 1.55(6) yes Mg Mg 16_655 1.80(4) yes Mg Mg 17_555 0.91(8) yes Mg Mg 18_545 0.91(6) yes loop_ _pd_proc_wavelength 1.910600 1.910600