#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010610.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_2010610 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 138 _journal_page_last 139 _publ_section_title ; High-Temperature LaAs~2~ ; _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _[local]_cod_cif_authors_sg_H-M 'C c' loop_ _publ_author_name 'Wang, Meitian' 'Mar, Arthur' _chemical_formula_moiety 'LaAs2 ' _chemical_formula_sum 'As2 La' _chemical_formula_weight 288.75 _symmetry_cell_setting monoclinic 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' _cell_length_a 12.864(3) _cell_length_b 14.422(3) _cell_length_c 9.0830(18) _cell_angle_alpha 90.00 _cell_angle_beta 134.83(3) _cell_angle_gamma 90.00 _cell_volume 1195.2(4) _cell_formula_units_Z 16 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 6.419 _diffrn_ambient_temperature 295(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 La1 .20913(10) .45944(7) .07692(14) .0075(2) Uani d . 1 . . La La2 .31390(10) .04212(7) .38156(14) .00727(19) Uani d . 1 . . La La3 .39355(11) .27908(7) .68047(15) .00710(19) Uani d . 1 . . La La4 .59953(10) .30229(7) .28369(14) .0078(2) Uani d . 1 . . La As1 .0002(2) .12726(13) .0001(3) .0091(4) Uani d . 1 . . As As2 .0209(2) .02337(12) .2495(3) .0100(4) Uani d . 1 . . As As3 .1048(2) .37244(14) .2733(3) .0089(4) Uani d . 1 . . As As4 .18993(19) .11817(14) .5662(3) .0076(4) Uani d . 1 . . As As5 .2010(2) .24884(13) .2091(3) .0105(4) Uani d . 1 . . As As6 .2907(2) .62784(15) .3638(3) .0100(4) Uani d . 1 . . As As7 .41172(19) .12441(14) .1747(3) .0089(4) Uani d . 1 . . As As8 .5272(2) .12585(12) .0398(3) .0086(4) Uani d . 1 . . As 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 La1 .0087(4) .0061(4) .0104(5) -.0001(4) .0078(4) -.0006(4) La2 .0074(4) .0060(4) .0098(5) .0003(4) .0066(4) .0000(4) La3 .0096(4) .0048(4) .0085(4) -.0003(4) .0070(4) -.0007(4) La4 .0104(4) .0060(4) .0090(5) -.0002(4) .0076(4) -.0003(4) As1 .0098(8) .0112(9) .0087(9) -.0024(7) .0074(8) -.0017(7) As2 .0101(8) .0068(8) .0152(9) .0014(7) .0096(8) .0008(7) As3 .0100(8) .0074(8) .0100(8) .0003(7) .0074(7) -.0005(7) As4 .0093(9) .0065(7) .0094(8) -.0012(7) .0074(8) -.0004(7) As5 .0161(9) .0078(8) .0118(8) .0035(7) .0113(8) .0024(7) As6 .0108(9) .0103(8) .0115(9) -.0016(6) .0088(8) -.0007(7) As7 .0092(9) .0092(9) .0103(8) .0003(7) .0075(8) .0012(7) As8 .0088(8) .0052(8) .0123(9) .0002(6) .0076(8) .0003(6) 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 La1 As6 2_564 3.049(2) yes La1 As7 4_454 3.121(3) yes La1 As6 . 3.152(2) yes La1 As3 . 3.152(2) yes La1 As1 4 3.172(3) yes La1 As3 2_564 3.173(2) yes La1 As8 3_455 3.200(2) yes La1 As2 3 3.245(2) yes La1 As5 . 3.295(2) yes La1 La2 4_454 4.0349(18) no La1 La3 2_564 4.1937(16) no La2 As2 . 3.057(2) yes La2 As3 4 3.067(3) yes La2 As4 2_554 3.107(2) yes La2 As7 2 3.117(2) yes La2 As7 . 3.139(2) yes La2 As8 2 3.147(2) yes La2 As1 . 3.176(3) yes La2 As5 . 3.200(2) yes La2 As4 . 3.214(2) yes La2 La3 . 4.0222(16) no La2 La1 4 4.0349(18) no La2 La4 3_445 4.1112(16) no La3 As6 2_565 3.071(2) yes La3 As4 . 3.081(2) yes La3 As1 4 3.092(2) yes La3 As3 4 3.105(2) yes La3 As5 . 3.115(3) yes La3 As2 4 3.122(2) yes La3 As3 . 3.150(3) yes La3 As4 4 3.190(3) yes La3 As8 1_556 3.253(2) yes La3 La4 1_556 4.085(2) no La3 La1 2_565 4.1937(16) no La4 As8 . 3.057(2) yes La4 As7 4 3.122(3) yes La4 As4 4_554 3.132(2) yes La4 As6 2_564 3.159(3) yes La4 As7 . 3.167(2) yes La4 As5 4 3.173(2) yes La4 As1 4 3.173(2) yes La4 As6 3_545 3.223(2) yes La4 As2 3 3.293(2) yes La4 La3 1_554 4.085(2) no La4 La2 3 4.1112(16) no As1 As5 . 2.537(3) yes As1 As2 . 2.569(3) yes As1 La3 4_454 3.092(2) no As1 La1 4_454 3.172(3) no As1 La4 4_454 3.173(2) no As2 As4 . 2.460(3) yes As2 La3 4_454 3.122(2) no As2 La1 3_445 3.245(2) no As2 La4 3_445 3.293(2) no As3 As5 . 2.463(3) yes As3 La2 4_454 3.067(3) no As3 La3 4_454 3.105(2) no As3 La1 2_565 3.173(2) no As4 La2 2 3.107(2) no As4 La4 4_455 3.132(2) no As4 La3 4_454 3.190(3) no As5 La4 4_454 3.173(2) no As6 As8 3_455 2.468(3) yes As6 La1 2_565 3.049(2) no As6 La3 2_564 3.071(2) no As6 La4 2_565 3.159(3) no As6 La4 3_455 3.223(2) no As7 As8 . 2.505(3) yes As7 La2 2_554 3.117(2) no As7 La1 4 3.121(3) no As7 La4 4_454 3.122(3) no As8 As6 3_545 2.468(3) no As8 La2 2_554 3.147(2) no As8 La1 3_545 3.200(2) no As8 La3 1_554 3.253(2) no _cod_database_code 2010610