#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000618.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_4000618 _journal_name_full 'Chemistry of Materials' _journal_year 2005 _chemical_formula_sum "O3 Pr Sr0.96" _chemical_formula_weight 273.28 _pd_phase_name srpro3_80K _cell_length_a 5.98800(17) _cell_length_b 6.12136(17) _cell_length_c 8.54858(24) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 313.34595 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b n m' _cell_formula_units_Z 4 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 -0.01026(25) 0.04351(18) 0.25 0.963 Uani 0.01067 4 PR PR2 0.0 0.5 0.0 1.0 Uani 0.0066 4 O O1 0.10286(28) 0.45820(26) 0.25 1.0 Uani 0.01288 4 O O2 0.70072(19) 0.29857(20) 0.05466(15) 1.0 Uani 0.01578 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 0.0101(6) -0.0027(6) 0.0 0.0097(5) 0.0 0.0122( PR2 0.0056(9) -0.0015(8) 0.0019(9) 0.0090(8) 0.0002(5) 0.0051( O1 0.0170(7) -0.0019(6) 0.0 0.0149(7) 0.0 0.0067( O2 0.0142(5) -0.0060(5) 0.0042(5) 0.0132(5) -0.0050(5) 0.0199( 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 4.1966(21) . 2_445 N SR1 SR1 4.1966(21) . 2_455 N SR1 SR1 4.3684(22) . 2_545 N SR1 SR1 4.3684(22) . 2_555 N SR1 SR1 4.30911(31) . 4_554 N SR1 SR1 4.30911(31) . 4_555 N SR1 PR2 3.9548(10) . 1_545 N SR1 PR2 3.5184(9) . 1_555 N SR1 PR2 3.6385(12) . 2_445 N SR1 PR2 3.7382(12) . 2_545 N SR1 PR2 3.6385(12) . 3_455 N SR1 PR2 3.7382(12) . 3_555 N SR1 PR2 3.9548(10) . 4_555 N SR1 PR2 3.5184(9) . 4_565 N SR1 O1 2.6273(19) . 1_555 N SR1 O1 2.4948(22) . 2_545 N SR1 O2 2.8673(18) . 1_455 N SR1 O2 2.5175(15) . 2_545 N SR1 O2 3.0518(16) . 3_455 N SR1 O2 3.0518(16) . -2_565 N SR1 O2 2.5175(15) . -3_656 N SR1 O2 2.8673(18) . -4_456 N PR2 SR1 3.5184(9) . 1_555 N PR2 SR1 3.9548(10) . 1_565 N PR2 SR1 3.6385(12) . 2_455 N PR2 SR1 3.7382(12) . 2_555 N PR2 SR1 3.7382(12) . 3_454 N PR2 SR1 3.6385(12) . 3_554 N PR2 SR1 3.9548(10) . 4_554 N PR2 SR1 3.5184(9) . 4_564 N PR2 O1 2.2388(5) . 1_555 N PR2 O1 2.2388(5) . 4_564 N PR2 O2 2.2249(10) . 1_455 N PR2 O2 2.2368(11) . 2_555 N PR2 O2 2.2249(10) . -1_665 N PR2 O2 2.2368(11) . -2_565 N O1 SR1 2.6273(19) . 1_555 N O1 SR1 2.4948(22) . 2_555 N O1 PR2 2.2388(5) . 1_555 N O1 PR2 2.2388(5) . 4_565 N O2 SR1 2.8673(18) . 1_655 N O2 SR1 2.5175(15) . 2_555 N O2 SR1 3.0518(16) . 3_554 N O2 PR2 2.2249(10) . 1_655 N O2 PR2 2.2368(11) . 2_545 N