#------------------------------------------------------------------------------ #$Date: 2011-01-03 12:48:23 +0000 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000625.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_4000625 _journal_name_full 'Chemistry of Materials' _journal_year 2005 _chemical_formula_sum 'Ga La2 O5 Ti' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.0 _cell_angle_beta 109.689(4) _cell_angle_gamma 90.0 _cell_length_a 7.96293(15) _cell_length_b 11.09998(23) _cell_length_c 11.8294(4) _cell_volume 984.45(5) _pd_proc_ls_prof_R_factor 0.0277 _pd_proc_ls_prof_wR_factor 0.0395 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _[local]_cod_chemical_formula_sum_orig 'Ga La2 Ti O5' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (168 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4000625 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ga1 0.174(4) 0.1971(12) 0.1228(14) 0.401(11) Uiso 0.001(5) 4 Ga2 0.6604(21) 0.1793(12) 0.1281(13) 0.592(13) Uiso 0.015(5) 4 La1 0.5229(13) 0.0947(6) 0.7895(6) 1.0 Uiso 0.0042(17) 4 La2 0.0220(15) 0.0920(7) 0.7947(7) 1.0 Uiso 0.0171(20) 4 La3 0.3376(13) 0.1291(7) 0.4231(6) 1.0 Uiso 0.0161(20) 4 La4 0.8389(11) 0.1294(6) 0.4320(5) 1.0 Uiso -0.0013(14) 4 O1 0.7538(22) 0.2185(13) 0.7678(12) 1.0 Uiso 0.014(4) 4 O2 0.2465(22) 0.2173(14) 0.7603(12) 1.0 Uiso 0.014(4) 4 O3 0.2146(22) 0.0381(10) 0.1797(11) 1.0 Uiso 0.0074(29) 4 O4 0.1170(19) 0.2312(10) 0.9621(9) 1.0 Uiso 0.0013(27) 4 O5 0.4300(23) 0.2244(10) 0.1207(10) 0.786(34) Uiso 0.0052(21) 4 O6 0.6317(22) 0.2275(13) 0.9758(10) 1.0 Uiso 0.021(4) 4 O7 0.7099(25) 0.0404(13) 0.1685(12) 1.0 Uiso 0.026(4) 4 O8 0.0527(18) 0.0037(13) 0.3942(11) 1.0 Uiso 0.0084(29) 4 O9 0.5744(18) 0.0053(11) 0.4014(9) 1.0 Uiso 0.0025(27) 4 Ti1 0.174(4) 0.1971(12) 0.1228(14) 0.599(11) Uiso 0.001(5) 4 Ti2 0.6604(21) 0.1793(12) 0.1281(13) 0.408(13) Uiso 0.015(5) 4 O10 0.0447(20) 0.7477(11) 0.3765(11) 0.754(34) Uiso 0.0052(21) 4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ga1 La1 3.639(21) . -2_554 n Ga1 La2 3.571(21) . -2_554 n Ga1 La3 3.430(16) . 1_555 n Ga1 La3 3.614(20) . -2_554 n Ga1 La4 3.447(21) . -2_454 n Ga1 O2 1.802(21) . -2_554 n Ga1 O3 1.878(18) . 1_555 n Ga1 O4 1.839(19) . 1_554 n Ga1 O5 2.067(31) . 1_555 n Ga1 O10 1.835(31) . 2_545 n Ga2 La1 3.645(18) . -1_656 n Ga2 La1 3.542(17) . -2_554 n Ga2 La3 3.579(16) . -2_554 n Ga2 La4 3.437(15) . 1_555 n Ga2 O1 1.935(20) . -2_554 n Ga2 O5 1.875(22) . 1_555 n Ga2 O6 1.818(18) . 1_554 n Ga2 O7 1.622(19) . 1_555 n Ga2 O10 2.486(20) . 2_645 n La1 Ga1 3.639(21) . -2_555 n La1 Ga2 3.645(18) . -1_656 n La1 Ga2 3.542(17) . -2_555 n La1 La2 4.010(16) . 1_555 n La1 La2 3.954(16) . 1_655 n La1 La3 4.098(10) . 1_555 n La1 La3 3.951(9) . -1_656 n La1 La3 3.956(13) . -2_555 n La1 La4 4.032(10) . -1_656 n La1 La4 3.963(10) . -2_555 n La1 O1 2.378(17) . 1_555 n La1 O2 2.511(18) . 1_555 n La1 O3 2.482(18) . -1_656 n La1 O5 2.752(12) . -2_555 n La1 O6 2.549(15) . 1_555 n La1 O7 2.559(19) . -1_656 n La1 O9 2.397(13) . -1_656 n La1 Ti1 3.639(21) . -2_555 n La1 Ti2 3.645(18) . -1_656 n La1 Ti2 3.542(17) . -2_555 n La2 Ga1 3.571(21) . -2_555 n La2 La1 3.954(16) . 1_455 n La2 La1 4.010(16) . 1_555 n La2 La3 3.986(12) . -1_556 n La2 La3 3.954(12) . -2_555 n La2 La4 4.061(11) . 1_455 n La2 La4 4.058(10) . -1_656 n La2 La4 3.991(12) . -2_455 n La2 O1 2.485(19) . 1_455 n La2 O2 2.405(18) . 1_555 n La2 O3 2.472(18) . -1_556 n La2 O4 2.423(14) . 1_555 n La2 O7 2.507(20) . -1_656 n La2 O8 2.362(15) . -1_556 n La2 Ti1 3.571(21) . -2_555 n La2 O10 2.613(16) . -1_566 n La3 Ga1 3.430(16) . 1_555 n La3 Ga1 3.614(20) . -2_555 n La3 Ga2 3.579(16) . -2_555 n La3 La1 4.098(10) . 1_555 n La3 La1 3.951(9) . -1_656 n La3 La1 3.956(13) . -2_554 n La3 La2 3.986(12) . -1_556 n La3 La2 3.954(12) . -2_554 n La3 La3 3.878(16) . -1_656 n La3 La4 4.008(13) . 1_455 n La3 La4 3.957(13) . 1_555 n La3 La4 3.842(8) . -1_656 n La3 O2 2.491(16) . -2_554 n La3 O3 2.894(14) . 1_555 n La3 O4 2.500(16) . -2_554 n La3 O5 2.736(13) . -2_555 n La3 O6 2.724(18) . -2_554 n La3 O8 2.584(16) . 1_555 n La3 O9 2.416(16) . 1_555 n La3 O9 2.459(14) . -1_656 n La3 Ti1 3.430(16) . 1_555 n La3 Ti1 3.614(20) . -2_555 n La3 Ti2 3.579(16) . -2_555 n La4 Ga1 3.447(21) . -2_655 n La4 Ga2 3.437(15) . 1_555 n La4 La1 4.032(10) . -1_656 n La4 La1 3.963(10) . -2_554 n La4 La2 4.061(11) . 1_655 n La4 La2 4.058(10) . -1_656 n La4 La2 3.991(12) . -2_654 n La4 La3 3.957(13) . 1_555 n La4 La3 4.008(13) . 1_655 n La4 La3 3.842(8) . -1_656 n La4 La4 3.826(14) . -1_756 n La4 O1 2.489(15) . -2_554 n La4 O4 2.626(16) . -2_654 n La4 O6 2.468(17) . -2_554 n La4 O7 3.097(14) . 1_555 n La4 O8 2.358(15) . 1_655 n La4 O8 2.441(15) . -1_656 n La4 O9 2.439(17) . 1_555 n La4 Ti1 3.447(21) . -2_655 n La4 Ti2 3.437(15) . 1_555 n La4 O10 2.536(13) . -1_666 n O1 Ga2 1.935(20) . -2_555 n O1 La1 2.378(17) . 1_555 n O1 La2 2.485(19) . 1_655 n O1 La4 2.489(15) . -2_555 n O1 Ti2 1.935(20) . -2_555 n O2 Ga1 1.802(21) . -2_555 n O2 La1 2.511(18) . 1_555 n O2 La2 2.405(18) . 1_555 n O2 La3 2.491(16) . -2_555 n O2 Ti1 1.802(21) . -2_555 n O3 Ga1 1.878(18) . 1_555 n O3 La1 2.482(18) . -1_656 n O3 La2 2.472(18) . -1_556 n O3 La3 2.894(14) . 1_555 n O3 Ti1 1.878(18) . 1_555 n O4 Ga1 1.839(19) . 1_556 n O4 La2 2.423(14) . 1_555 n O4 La3 2.500(16) . -2_555 n O4 La4 2.626(16) . -2_455 n O4 Ti1 1.839(19) . 1_556 n O5 Ga1 2.067(31) . 1_555 n O5 Ga2 1.875(22) . 1_555 n O5 La1 2.752(12) . -2_554 n O5 La3 2.736(13) . -2_554 n O5 Ti1 2.067(31) . 1_555 n O5 Ti2 1.875(22) . 1_555 n O6 Ga2 1.818(18) . 1_556 n O6 La1 2.549(15) . 1_555 n O6 La3 2.724(18) . -2_555 n O6 La4 2.468(17) . -2_555 n O6 Ti2 1.818(18) . 1_556 n O7 Ga2 1.622(19) . 1_555 n O7 La1 2.559(19) . -1_656 n O7 La2 2.507(20) . -1_656 n O7 La4 3.097(14) . 1_555 n O7 Ti2 1.622(19) . 1_555 n O8 La2 2.362(15) . -1_556 n O8 La3 2.584(16) . 1_555 n O8 La4 2.358(15) . 1_455 n O8 La4 2.441(15) . -1_656 n O9 La1 2.397(13) . -1_656 n O9 La3 2.416(16) . 1_555 n O9 La3 2.459(14) . -1_656 n O9 La4 2.439(17) . 1_555 n Ti1 La1 3.639(21) . -2_554 n Ti1 La2 3.571(21) . -2_554 n Ti1 La3 3.430(16) . 1_555 n Ti1 La3 3.614(20) . -2_554 n Ti1 La4 3.447(21) . -2_454 n Ti1 O2 1.802(21) . -2_554 n Ti1 O3 1.878(18) . 1_555 n Ti1 O4 1.839(19) . 1_554 n Ti1 O5 2.067(31) . 1_555 n Ti1 O10 1.835(31) . 2_545 n Ti2 La1 3.645(18) . -1_656 n Ti2 La1 3.542(17) . -2_554 n Ti2 La3 3.579(16) . -2_554 n Ti2 La4 3.437(15) . 1_555 n Ti2 O1 1.935(20) . -2_554 n Ti2 O5 1.875(22) . 1_555 n Ti2 O6 1.818(18) . 1_554 n Ti2 O7 1.622(19) . 1_555 n Ti2 O10 2.486(20) . 2_645 n O10 Ga1 1.835(31) . 2_555 n O10 Ga2 2.486(20) . 2_655 n O10 La2 2.613(16) . -1_566 n O10 La4 2.536(13) . -1_666 n O10 Ti1 1.835(31) . 2_555 n O10 Ti2 2.486(20) . 2_655 n