#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009008.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_1009008 _chemical_name_systematic 'Gallium arsenate(V)' _chemical_formula_structural 'Ga (As O4)' _chemical_formula_sum 'As Ga O4' _publ_section_title ; Neutron and x-ray structure refinements between 15 and 1083 K of piezoelectric gallium arsenate, Ga As O4: temperature and pressure behavior compared with other $-alpha-quartz materials ; loop_ _publ_author_name 'Philippot, E' 'Armand, P' 'Yot, P' 'Cambon, O' 'Goiffon, A' 'McIntyre, G J' 'Bordet, P' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 146 _journal_year 1999 _journal_page_first 114 _journal_page_last 123 _cell_length_a 5.040(1) _cell_length_b 5.040(1) _cell_length_c 11.408(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 251.0 _cell_formula_units_Z 3 _symmetry_space_group_name_H-M 'P 31 2 1' _symmetry_Int_Tables_number 152 _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,1/3+z' 'y-x,-x,2/3+z' 'y,x,-z' '-x,y-x,1/3-z' 'x-y,-y,2/3-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ga3+ 3.000 As5+ 5.000 O2- -2.000 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 _atom_site_calc_flag Ga1 Ga3+ 3 a 0.4542(3) 0. 0.3333 1. 0 d As1 As5+ 3 b 0.4539(3) 0. 0.8333 1. 0 d O1 O2- 6 c 0.401(2) 0.312(1) 0.3851(3) 1. 0 d O2 O2- 6 c 0.402(1) 0.289(1) 0.8736(4) 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Ga1 0.029(8) 0. 0. 0.02(1) -0.0021(6) 0.023(6) As1 0.0262(8) 0. 0. 0.0217(9) -0.0006(5) 0.0211(6) O1 0.060(6) 0.041(5) 0.012(3) 0.044(4) 0.014(2) 0.035(3) O2 0.059(6) 0.036(5) -0.012(3) 0.042(4) -0.012(2) 0.034(2) _refine_ls_R_factor_all 0.043 _cod_database_code 1009008