#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011373.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_2011373 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e368 _journal_page_last e369 _publ_section_title ; Cs~6~Ta~4~S~22~ ; loop_ _publ_author_name 'Stoll, Petra' 'N\"ather, Christian' 'Je\&s, Inke' 'Bensch, Wolfgang' _chemical_name_common Cesium-tantalum-sulfide _chemical_formula_sum 'Cs6 S22 Ta4' _chemical_formula_iupac 'Cs6 Ta4 S22' _chemical_formula_weight 2226.58 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.1251(10) _cell_length_b 8.1320(5) _cell_length_c 19.5195(15) _cell_angle_alpha 90.00 _cell_angle_beta 103.230(9) _cell_angle_gamma 90.00 _cell_volume 1873.6(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 3.947 _diffrn_ambient_temperature 293(2) 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ta1 .791758(14) .64358(2) .343166(8) .01792(5) Uani d . 1 . . Ta Ta2 .694568(12) .77701(2) .493858(8) .01488(5) Uani d . 1 . . Ta S1 .73403(12) .43515(18) .27073(7) .0334(3) Uani d . 1 . . S S2 .97445(12) .7180(2) .31895(8) .0379(3) Uani d . 1 . . S S3 .98377(10) .57344(18) .40867(7) .0315(3) Uani d . 1 . . S S4 .70936(10) .89309(16) .28387(6) .0254(2) Uani d . 1 . . S S5 .61034(8) .77534(14) .34393(5) .01959(19) Uani d . 1 . . S S6 .75598(9) .50739(14) .45343(5) .01995(19) Uani d . 1 . . S S7 .58528(9) .52245(14) .45580(6) .0218(2) Uani d . 1 . . S S8 .86590(9) .87293(14) .46049(5) .02084(19) Uani d . 1 . . S S9 .74885(10) 1.05628(15) .46933(6) .0255(2) Uani d . 1 . . S S10 .75161(10) .74865(18) .60914(6) .0284(2) Uani d . 1 . . S S11 .49805(8) .87659(14) .48567(6) .01999(19) Uani d . 1 . . S Cs1 .50617(3) .18185(4) .337240(15) .02835(7) Uani d . 1 . . Cs Cs2 .72897(3) .18585(5) .120154(17) .03661(9) Uani d . 1 . . Cs Cs3 .96245(3) .15806(4) .357399(19) .03488(8) Uani d . 1 . . Cs loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ta1 .01770(8) .02042(9) .01640(8) .00231(6) .00551(5) -.00177(5) Ta2 .01449(8) .01526(9) .01555(7) -.00049(5) .00483(5) -.00159(5) S1 .0409(7) .0292(7) .0275(5) .0049(5) .0022(5) -.0117(5) S2 .0283(6) .0497(9) .0418(7) .0010(5) .0206(5) .0035(6) S3 .0206(5) .0374(7) .0351(6) .0060(5) .0035(4) -.0019(5) S4 .0294(5) .0256(6) .0214(4) .0010(4) .0062(4) .0042(4) S5 .0179(4) .0217(5) .0187(4) .0018(4) .0034(3) -.0027(3) S6 .0215(4) .0176(5) .0217(4) .0032(4) .0068(3) .0011(3) S7 .0207(4) .0190(5) .0268(5) -.0040(4) .0080(4) -.0019(4) S8 .0178(4) .0241(5) .0214(4) -.0039(4) .0061(3) -.0008(4) S9 .0290(5) .0171(5) .0311(5) -.0020(4) .0084(4) -.0025(4) S10 .0249(5) .0436(7) .0167(4) -.0009(5) .0050(4) .0002(4) S11 .0157(4) .0180(5) .0269(5) -.0002(3) .0061(4) -.0043(4) Cs1 .03135(14) .03026(16) .02281(12) .00705(11) .00489(10) .00018(10) Cs2 .03321(16) .0432(2) .02932(14) .00985(13) -.00126(12) -.00817(13) Cs3 .03249(16) .03121(18) .03879(17) -.00575(12) .00367(13) .00659(13) 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 Ta1 S1 . 2.2156(13) y Ta1 S4 . 2.4342(12) y Ta1 S2 . 2.4446(13) y Ta1 S5 . 2.4499(10) y Ta1 S3 . 2.4531(12) y Ta1 S6 . 2.5445(11) y Ta1 S8 . 2.9306(11) y Ta1 Cs3 . 4.4369(5) n Ta1 Cs1 2_655 4.4412(6) n Ta2 S10 . 2.2098(11) y Ta2 S9 . 2.4422(12) y Ta2 S8 . 2.4428(10) y Ta2 S7 . 2.4784(11) y Ta2 S11 . 2.4869(10) y Ta2 S6 . 2.5007(11) y Ta2 S5 . 2.8706(10) y Ta2 Cs2 4_566 4.4663(5) n Ta2 Cs3 3_766 4.5251(6) n Ta2 Cs1 3_666 4.5363(5) n S1 Cs2 . 3.5596(12) n S1 Cs3 . 3.6695(14) n S1 Cs1 2_655 3.7602(14) n S1 Cs1 . 3.8991(16) n S2 S3 . 2.091(2) y S2 Cs2 2_755 3.5293(15) n S2 Cs3 1_565 3.6661(18) n S2 Cs3 2_755 3.7252(15) n S3 Cs3 . 3.5157(15) n S3 Cs2 2_755 3.7656(13) n S4 S5 . 2.0921(16) y S4 Cs1 2_655 3.5414(13) n S4 Cs1 1_565 3.7207(13) n S4 Cs3 1_565 3.7555(13) n S4 Cs2 1_565 4.0355(12) n S5 Cs1 1_565 3.5306(12) n S5 Cs1 2_655 3.5766(11) n S6 S7 . 2.0844(15) y S6 Cs2 4_566 3.6953(11) n S7 Cs1 . 3.5961(12) n S7 Cs2 4_566 3.6930(12) n S7 Cs2 2_655 3.9871(12) n S8 S9 . 2.0927(17) y S8 Cs3 1_565 3.4459(11) n S8 Cs3 3_766 3.6939(12) n S9 Cs1 1_565 3.5883(13) n S9 Cs2 4_576 3.6671(12) n S9 Cs3 1_565 3.8414(12) n S10 Cs3 3_766 3.4621(13) n S10 Cs2 4_566 3.5543(15) n S10 Cs1 3_666 3.5610(12) n S11 S11 3_676 2.081(2) y S11 Cs2 2_655 3.4128(11) n S11 Cs1 3_666 3.5011(12) n S11 Cs1 1_565 3.8337(12) n Cs1 S11 3_666 3.5011(11) n Cs1 S5 1_545 3.5306(12) n Cs1 S4 2_645 3.5414(13) n Cs1 S10 3_666 3.5610(12) n Cs1 S5 2_645 3.5766(11) n Cs1 S9 1_545 3.5883(13) n Cs1 S4 1_545 3.7207(13) n Cs1 S1 2_645 3.7602(15) n Cs1 S11 1_545 3.8337(12) n Cs1 Ta1 2_645 4.4412(6) n Cs2 S11 2_645 3.4128(11) n Cs2 S2 2_745 3.5293(15) n Cs2 S10 4_565 3.5543(15) n Cs2 S9 4_575 3.6671(12) n Cs2 S7 4_565 3.6930(12) n Cs2 S6 4_565 3.6954(11) n Cs2 S3 2_745 3.7656(13) n Cs2 S7 2_645 3.9871(12) n Cs2 S4 1_545 4.0355(12) n Cs2 Ta2 4_565 4.4663(5) n Cs2 Cs3 . 4.8487(7) n Cs3 S8 1_545 3.4459(11) n Cs3 S10 3_766 3.4621(13) n Cs3 S2 1_545 3.6661(18) n Cs3 S8 3_766 3.6939(12) n Cs3 S2 2_745 3.7252(15) n Cs3 S4 1_545 3.7555(13) n Cs3 S9 1_545 3.8414(12) n Cs3 Ta2 3_766 4.5251(6) n