data_157752-ICSD #©2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 157752 _audit_creation_date 2008/02/01 _chemical_name_systematic 'Thallium Gallium Selenide' _chemical_formula_structural 'Tl Ga Se2' _chemical_formula_sum 'Ga1 Se2 Tl1' _publ_section_title ; Growth and crystal structure of the layered compound Tl Ga Se2 ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_journal_issue _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Crystal Research and Technology' 2007 42 7 663 666 CRTEDF _publ_author_name ; Delgado, G.E.;Mora, A.J.;Perez, F.V.;Gonzalez, J. ; _cell_length_a 10.779(2) _cell_length_b 10.776(1) _cell_length_c 15.663(5) _cell_angle_alpha 90. _cell_angle_beta 99.993(6) _cell_angle_gamma 90. _cell_volume 1791.73 _cell_formula_units_Z 16 _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_Int_Tables_number 15 _refine_ls_R_factor_all 0.0652 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, -y, z+1/2' 2 '-x, -y, -z' 3 '-x, y, -z+1/2' 4 'x, y, z' 5 'x+1/2, -y+1/2, z+1/2' 6 '-x+1/2, -y+1/2, -z' 7 '-x+1/2, y+1/2, -z+1/2' 8 'x+1/2, y+1/2, z' loop_ _atom_type_symbol _atom_type_oxidation_number Ga3+ 3 Se2- -2 Tl1+ 1 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens Tl1 Tl1+ 8 f 0.4647(6) 0.3109(5) 0.1140(9) 1. 0 Tl2 Tl1+ 8 f 0.2844(4) 0.0623(5) 0.3864(8) 1. 0 Ga1 Ga3+ 8 f 0.100(1) 0.191(2) 0.162(2) 1. 0 Ga2 Ga3+ 8 f 0.145(1) 0.438(1) 0.339(2) 1. 0 Se1 Se2- 4 e 0. 0.054(2) 0.250 1. 0 Se2 Se2- 4 e 0. 0.574(1) 0.250 1. 0 Se3 Se2- 8 f 0.207(1) 0.062(1) 0.071(2) 1. 0 Se4 Se2- 8 f 0.262(1) 0.310(1) 0.252(2) 1. 0 Se5 Se2- 8 f 0.048(2) 0.312(1) 0.438(3) 1. 0 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Tl1 Tl1+ 0.052(6) 0.063(5) 0.06(2) -0.022(3) 0.005(8) 0.000(5) Tl2 Tl1+ 0.044(6) 0.044(6) 0.07(2) -0.022(3) 0.005(8) 0.002(5) Ga1 Ga3+ 0.015(9) 0.001(6) 0.05(3) 0.009(6) 0.01(2) -0.019(9) Ga2 Ga3+ 0.019(7) 0.037(9) 0.00(3) -0.008(9) -0.01(1) -0.01(1) Se1 Se2- 0.03(1) 0.02(1) 0.06(5) 0. 0.02(2) 0. Se2 Se2- 0.006(9) 0.001(7) 0.06(4) 0. -0.01(2) 0. Se3 Se2- 0.04(1) 0.05(1) 0.01(4) 0.01(1) -0.01(2) -0.02(1) Se4 Se2- 0.012(6) 0.021(7) 0.06(4) 0.01(1) -0.018(9) -0.018(5) Se5 Se2- 0.05(1) 0.06(1) 0.00(4) -0.053(9) -0.01(2) -0.02(1) #End of data_157752-ICSD