#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200377.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_2200377 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first i57 _journal_page_last i59 _publ_section_title ; Europium thiosilicate at 100 K ; _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _[local]_cod_cif_authors_sg_H-M 'P 21/m' loop_ _publ_author_name 'Johrendt, Dirk' 'Pocha, Regina' _chemical_formula_sum 'Eu2 S4 Si' _chemical_formula_structural 'Eu2 Si S4' _chemical_formula_iupac 'Eu2 Si S4' _chemical_formula_weight 460.25 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 6.5240(10) _cell_length_b 6.5910(10) _cell_length_c 8.205(2) _cell_angle_alpha 90.00 _cell_angle_beta 108.29(3) _cell_angle_gamma 90.00 _cell_volume 334.99(11) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 4.563 _diffrn_ambient_temperature 100(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 Eu1 .71526(6) .2500 .04825(5) .00950(15) Uani d S 1 . . Eu Eu2 .77759(7) .2500 .57195(5) .00969(15) Uani d S 1 . . Eu Si1 .2807(4) .2500 .2040(3) .0084(4) Uani d S 1 . . Si S1 .1140(3) .2500 -.0638(3) .0122(4) Uani d S 1 . . S S2 .0833(3) .2500 .3663(3) .0111(4) Uani d S 1 . . S S3 .4948(2) -.0010(2) .26449(18) .0099(3) Uani d . 1 . . S 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 Eu1 .0081(2) .0127(2) .0084(2) .000 .00357(15) .000 Eu2 .0087(2) .0124(2) .0089(2) .000 .00405(15) .000 Si1 .0076(9) .0084(9) .0101(10) .000 .0043(8) .000 S1 .0102(9) .0168(9) .0106(9) .000 .0048(7) .000 S2 .0093(9) .0166(9) .0083(9) .000 .0041(7) .000 S3 .0107(6) .0085(6) .0115(6) .0012(5) .0046(5) .0013(5) 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 Eu1 S2 1_655 2.940(2) y Eu1 S3 3_655 2.9914(16) y Eu1 S3 2_655 2.9914(16) y Eu1 S1 1_655 3.018(2) y Eu1 S3 . 3.0912(16) y Eu1 S3 4_565 3.0912(16) y Eu1 Si1 . 3.456(2) n Eu1 S1 3_665 3.4683(8) y Eu1 S1 3_655 3.4683(8) y Eu1 Si1 1_655 3.504(3) n Eu1 Eu2 1_554 4.0541(11) n Eu1 Eu2 . 4.1872(12) n Eu2 S2 1_655 2.990(2) y Eu2 S3 3_656 3.0247(15) y Eu2 S3 2_656 3.0247(15) y Eu2 S3 . 3.0958(17) y Eu2 S3 4_565 3.0958(17) y Eu2 S1 1_656 3.104(2) y Eu2 S2 3_666 3.4134(7) y Eu2 S2 3_656 3.4134(7) y Eu2 Eu1 1_556 4.0541(11) n Si1 S3 4_565 2.121(2) y Si1 S3 . 2.121(2) y Si1 S2 . 2.123(3) y Si1 S1 . 2.124(3) y Si1 Eu1 1_455 3.504(3) n S1 Eu1 1_455 3.018(2) n S1 Eu2 1_454 3.104(2) n S1 Eu1 3_665 3.4683(8) n S1 Eu1 3_655 3.4683(8) n S2 Eu1 1_455 2.940(2) n S2 Eu2 1_455 2.990(2) n S2 Eu2 3_666 3.4134(7) n S2 Eu2 3_656 3.4134(7) n S3 Eu1 3_655 2.9914(16) n S3 Eu2 3_656 3.0247(15) n