#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/17/4001782.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_4001782 loop_ _publ_author_name 'Kaib, Thomas' 'Bron, Philipp' 'Haddadpour, Sima' 'Mayrhofer, Leonhard' 'Pastewka, Lars' 'J\"arvi, Tommi T.' 'Moseler, Michael' 'Roling, Bernhard' 'Dehnen, Stefanie' _publ_section_title ; Lithium Chalcogenidotetrelates: LiChT---Synthesis and Characterization of New Li+Ion Conducting Li/Sn/Se Compounds ; _journal_issue 15 _journal_name_full 'Chemistry of Materials' _journal_page_first 2961 _journal_paper_doi 10.1021/cm400541n _journal_volume 25 _journal_year 2013 _chemical_absolute_configuration unk _chemical_formula_sum 'Li2 Se3 Sn' _chemical_formula_weight 369.45 _chemical_name_systematic ; ? ; _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_creation_date 2010-11-22T15:06:32-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _cell_angle_alpha 90 _cell_angle_beta 120.96(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.522(3) _cell_length_b 7.2137(14) _cell_length_c 7.7692(16) _cell_measurement_temperature 173(2) _cell_volume 601.8(3) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.952 _diffrn_measured_fraction_theta_max 0.952 _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0943 _diffrn_reflns_av_unetI/netI 0.0358 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 1345 _diffrn_reflns_theta_full 25.99 _diffrn_reflns_theta_max 25.99 _diffrn_reflns_theta_min 5.19 _exptl_absorpt_coefficient_mu 22.231 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 4.078 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'cut needle' _exptl_crystal_F_000 632 _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.18 _refine_diff_density_max 2.845 _refine_diff_density_min -2.667 _refine_diff_density_rms 0.468 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00(2) _refine_ls_extinction_coef 0.007(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.117 _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 906 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.115 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0623 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1382P)^2^+0.7424P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1634 _refine_ls_wR_factor_ref 0.1634 _reflns_number_gt 905 _reflns_number_total 906 _reflns_threshold_expression >2\s(I) _cod_data_source_file cm400541n_si_003.cif _cod_data_source_block 2 _cod_original_cell_volume 601.8(2) _cod_database_code 4001782 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _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_symmetry_multiplicity _atom_site_calc_flag Sn1 Sn -0.7572(2) -0.08348(9) -0.8429(4) 0.0116(5) Uani 1 1 d Se1 Se -0.89683(16) 0.07762(15) -0.7315(3) 0.0127(5) Uani 1 1 d Se2 Se -0.56506(19) 0.09934(17) -0.7212(3) 0.0145(5) Uani 1 1 d Se3 Se -0.73318(17) -0.41430(19) -0.7492(3) 0.0139(6) Uani 1 1 d Li1 Li -0.439(3) -0.065(4) -0.840(6) 0.015(8) Uiso 1 1 d Li2 Li -0.628(4) 0.411(3) -0.897(8) 0.015(8) Uiso 1 1 d 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 Sn1 0.0125(7) 0.0096(6) 0.0096(8) 0.0000(3) 0.0034(5) 0.0001(3) Se1 0.0124(9) 0.0126(8) 0.0094(10) 0.0003(6) 0.0030(7) 0.0012(6) Se2 0.0118(8) 0.0136(8) 0.0127(10) -0.0004(6) 0.0024(6) -0.0016(7) Se3 0.0172(9) 0.0100(9) 0.0129(14) 0.0013(4) 0.0067(9) 0.0006(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 '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 Se2 Sn1 Se3 117.20(13) . . Se2 Sn1 Se1 108.96(8) . . Se3 Sn1 Se1 109.64(11) . . Se2 Sn1 Se1 112.18(12) . 2_554 Se3 Sn1 Se1 105.41(9) . 2_554 Se1 Sn1 Se1 102.40(12) . 2_554 Sn1 Se1 Sn1 103.26(12) . 2 Sn1 Se1 Li1 112.5(8) . 3_455 Sn1 Se1 Li1 104.8(8) 2 3_455 Sn1 Se1 Li2 111.9(8) . 3_445 Sn1 Se1 Li2 117.8(10) 2 3_445 Li1 Se1 Li2 106.5(9) 3_455 3_445 Sn1 Se2 Li1 106.4(7) . . Sn1 Se2 Li2 107.3(10) . . Li1 Se2 Li2 107.5(13) . . Sn1 Se2 Li1 107.0(8) . 2 Li1 Se2 Li1 104.4(11) . 2 Li2 Se2 Li1 123.1(13) . 2 Li2 Se3 Sn1 104.2(5) 2 . Li2 Se3 Li2 115.4(16) 2 1_545 Sn1 Se3 Li2 111.4(7) . 1_545 Li2 Se3 Li1 102.1(14) 2 3_445 Sn1 Se3 Li1 112.3(7) . 3_445 Li2 Se3 Li1 111.0(11) 1_545 3_445 Se2 Li1 Se3 116.0(12) . 3 Se2 Li1 Se2 109.9(14) . 2_554 Se3 Li1 Se2 107.4(13) 3 2_554 Se2 Li1 Se1 113.5(12) . 3_545 Se3 Li1 Se1 108.6(13) 3 3_545 Se2 Li1 Se1 100.1(11) 2_554 3_545 Se3 Li2 Se3 114.7(16) 2_554 1_565 Se3 Li2 Se2 118.0(13) 2_554 . Se3 Li2 Se2 106.8(16) 1_565 . Se3 Li2 Se1 111.5(15) 2_554 3 Se3 Li2 Se1 104.0(13) 1_565 3 Se2 Li2 Se1 100.1(14) . 3 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sn1 Se2 2.466(3) . Sn1 Se3 2.4678(18) . Sn1 Se1 2.591(3) . Sn1 Se1 2.597(4) 2_554 Se1 Sn1 2.597(4) 2 Se1 Li1 2.68(3) 3_455 Se1 Li2 2.76(4) 3_445 Se2 Li1 2.50(4) . Se2 Li2 2.54(3) . Se2 Li1 2.55(4) 2 Se3 Li2 2.35(5) 2 Se3 Li2 2.49(4) 1_545 Se3 Li1 2.54(3) 3_445 Li1 Se3 2.54(3) 3 Li1 Se2 2.55(4) 2_554 Li1 Se1 2.68(3) 3_545 Li2 Se3 2.35(5) 2_554 Li2 Se3 2.49(4) 1_565 Li2 Se1 2.76(4) 3