#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000617.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_4000617 _journal_name_full 'Chemistry of Materials' _journal_year 2005 _chemical_formula_sum "O Pr0.33 Sr0.32" _chemical_formula_weight 91.10 _pd_phase_name SrPrO3_300K _cell_length_a 5.97469(17) _cell_length_b 6.11883(17) _cell_length_c 8.53249(24) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 311.93158 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b n m' _cell_formula_units_Z 12 loop_ _atom_site_type_symbol _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 SR SR1 -0.01122(25) 0.04620(19) 0.25 0.963(6) Uani 0.0056 4 PR PR2 0.0 0.5 0.0 1.000(7) Uani 0.00318 4 O O1 0.10509(28) 0.45684(26) 0.25 1.0 Uani 0.00677 4 O O2 0.70067(18) 0.29863(20) 0.05634(14) 1.0 Uani 0.00946 8 loop_ _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 SR1 0.0056(7) -0.0018(6) 0.0 0.0063(6) 0.0 0.0049( PR2 0.0025(10) -0.0026(8) 0.0004(9) 0.0054(10) -0.0010(5) 0.0016( O1 0.0113(7) -0.0009(6) 0.0 0.0082(6) 0.0 0.0008( O2 0.0110(5) -0.0029(5) 0.0021(5) 0.0070(5) -0.0019(4) 0.0104( 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 SR1 SR1 4.1834(20) . 2_445 N SR1 SR1 4.1834(20) . 2_455 N SR1 SR1 4.3707(21) . 2_545 N SR1 SR1 4.3707(21) . 2_555 N SR1 SR1 4.30563(34) . 4_554 N SR1 SR1 4.30563(34) . 4_555 N SR1 PR2 3.9654(10) . 1_545 N SR1 PR2 3.5021(9) . 1_555 N SR1 PR2 3.6274(12) . 2_445 N SR1 PR2 3.7362(12) . 2_545 N SR1 PR2 3.6274(12) . 3_455 N SR1 PR2 3.7362(12) . 3_555 N SR1 PR2 3.9654(10) . 4_555 N SR1 PR2 3.5021(9) . 4_565 N SR1 O1 2.6070(18) . 1_555 N SR1 O1 2.4873(22) . 2_545 N SR1 O2 2.8424(17) . 1_455 N SR1 O2 2.5112(16) . 2_545 N SR1 O2 3.0555(15) . 3_455 N SR1 O2 3.0555(15) . -2_565 N SR1 O2 2.5112(16) . -3_656 N SR1 O2 2.8424(17) . -4_456 N PR2 SR1 3.5021(9) . 1_555 N PR2 SR1 3.9654(10) . 1_565 N PR2 SR1 3.6274(12) . 2_455 N PR2 SR1 3.7362(12) . 2_555 N PR2 SR1 3.7362(12) . 3_454 N PR2 SR1 3.6274(12) . 3_554 N PR2 SR1 3.9654(10) . 4_554 N PR2 SR1 3.5021(9) . 4_564 N PR2 O1 2.2392(5) . 1_555 N PR2 O1 2.2392(5) . 4_564 N PR2 O2 2.2243(10) . 1_455 N PR2 O2 2.2377(11) . 2_555 N PR2 O2 2.2243(10) . -1_665 N PR2 O2 2.2377(11) . -2_565 N O1 SR1 2.6070(18) . 1_555 N O1 SR1 2.4873(22) . 2_555 N O1 PR2 2.2392(5) . 1_555 N O1 PR2 2.2392(5) . 4_565 N O2 SR1 2.8424(17) . 1_655 N O2 SR1 2.5112(16) . 2_555 N O2 SR1 3.0555(15) . 3_554 N O2 PR2 2.2243(10) . 1_655 N O2 PR2 2.2377(11) . 2_545 N