#------------------------------------------------------------------------------
#$Date: 2017-09-13 11:53:49 +0300 (Wed, 13 Sep 2017) $
#$Revision: 200822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/71/1547144.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_1547144
loop_
_publ_author_name
'Amador, J.'
'Gutierrez Puebla, E.'
'Monge, M. A.'
'Rasines, I.'
'Campa, J. A.'
'Gomez, J. M.'
'Gomez de Salazar, J. M.'
'Ruiz Valero, C.'
_publ_section_title
;
 Crystal structure of BaGd2NiO5 prepared by reaction of Ni metal with
 BaCO3 and Gd2O3
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              123
_journal_page_last               125
_journal_volume                  32-33
_journal_year                    1989
_chemical_formula_sum            'Ba Gd2 Ni O5'
_chemical_formula_weight         590.517
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.7872(4)
_cell_length_b                   5.8388(9)
_cell_length_c                   11.498(1)
_cell_volume                     254.25(5)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    37.16
_exptl_crystal_density_diffrn    7.71
_exptl_crystal_F_000             504
_refine_ls_number_reflns         223
_refine_ls_R_factor_gt           0.019
_refine_ls_wR_factor_gt          0.021
_cod_data_source_file            Solid-State-Ionics-1989-32-123-125.cif
_cod_data_source_block           BaGd2NiO5
_cod_original_cell_volume        254.25(10)
_cod_database_code               1547144
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x,-y,-z
4 -x,y,-z
5 -x,-y,-z
6 x,y,-z
7 -x,y,z
8 x,-y,z
9 1/2+x,1/2+y,1/2+z
10 1/2-x,1/2-y,1/2+z
11 1/2+x,1/2-y,1/2-z
12 1/2-x,1/2+y,1/2-z
13 1/2-x,1/2-y,1/2-z
14 1/2+x,1/2+y,1/2-z
15 1/2-x,1/2+y,1/2+z
16 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd Gd Uani 0.00000 0.00000 0.20280 1.000 0.0020 . . . .
Ni Ni Uani 0.50000 0.00000 0.00000 1.000 0.0050(6) . . . .
O1 O Uani 0.50000 0.2407(10) 0.1469(5) 1.000 0.0080(12) . . . .
O2 O Uani 0.00000 0.00000 0.00000 1.000 0.012(3) . . . .
Ba Ba Uani 0.00000 0.50000 0.00000 1.000 0.0070 . . . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni Gd O1 46.17(13) . . . yes
Ni Gd O2 39.08 . . . yes
Ni Gd Ni 78.16 . . 1_455 yes
Ni Gd O1 106.52(12) . . 1_455 yes
Ni Gd O1 106.52(12) . . 2_555 yes
Ni Gd O1 46.17(13) . . 2_655 yes
Ni Gd O1 125.73(9) . . 11_455 yes
Ni Gd O1 125.73(9) . . 12_545 yes
O1 Gd O2 74.75(13) . . . yes
Ni Gd O1 106.52(12) 1_455 . . yes
O1 Gd O1 101.56(15) . . 1_455 yes
O1 Gd O1 149.51(19) . . 2_555 yes
O1 Gd O1 70.20(16) . . 2_655 yes
O1 Gd O1 79.57(16) . . 11_455 yes
O1 Gd O1 125.22(12) . . 12_545 yes
Ni Gd O2 39.08 1_455 . . yes
O1 Gd O2 74.75(13) 1_455 . . yes
O1 Gd O2 74.75(13) 2_555 . . yes
O1 Gd O2 74.75(13) 2_655 . . yes
O1 Gd O2 138.78(14) 11_455 . . yes
O1 Gd O2 138.78(14) 12_545 . . yes
Ni Gd O1 46.17(13) 1_455 . 1_455 yes
Ni Gd O1 46.17(13) 1_455 . 2_555 yes
Ni Gd O1 106.52(12) 1_455 . 2_655 yes
Ni Gd O1 125.73(9) 1_455 . 11_455 yes
Ni Gd O1 125.73(9) 1_455 . 12_545 yes
O1 Gd O1 70.20(16) 1_455 . 2_555 yes
O1 Gd O1 149.51(19) 1_455 . 2_655 yes
O1 Gd O1 79.57(16) 1_455 . 11_455 yes
O1 Gd O1 125.22(12) 1_455 . 12_545 yes
O1 Gd O1 101.56(15) 2_555 . 2_655 yes
O1 Gd O1 125.22(12) 2_555 . 11_455 yes
O1 Gd O1 79.57(16) 2_555 . 12_545 yes
O1 Gd O1 125.22(12) 2_655 . 11_455 yes
O1 Gd O1 79.57(16) 2_655 . 12_545 yes
O1 Gd O1 82.4(2) 11_455 . 12_545 yes
Gd Ni O1 53.36(9) . . . yes
Gd Ni O2 50.92 . . . yes
Gd Ni Gd 78.16 . . 1_655 yes
Gd Ni O2 129.08 . . 1_655 yes
Gd Ni O1 53.36(9) . . 2_655 yes
Gd Ni Gd 101.84 . . 3_555 yes
Gd Ni O1 126.64(9) . . 3_555 yes
Gd Ni Gd 180.00 . . 3_655 yes
Gd Ni O1 126.64(9) . . 4_655 yes
O1 Ni O2 90.00 . . . yes
Gd Ni O1 53.36(9) 1_655 . . yes
O1 Ni O2 90.00 . . 1_655 yes
O1 Ni O1 79.5(2) . . 2_655 yes
Gd Ni O1 126.64(9) 3_555 . . yes
O1 Ni O1 180.00 . . 3_555 yes
Gd Ni O1 126.64(9) 3_655 . . yes
O1 Ni O1 100.5(2) . . 4_655 yes
Gd Ni O2 129.08 1_655 . . yes
O2 Ni O2 180.00 . . 1_655 yes
O1 Ni O2 90.00 2_655 . . yes
Gd Ni O2 50.92 3_555 . . yes
O1 Ni O2 90.00 3_555 . . yes
Gd Ni O2 129.08 3_655 . . yes
O1 Ni O2 90.00 4_655 . . yes
Gd Ni O2 50.92 1_655 . 1_655 yes
Gd Ni O1 53.36(9) 1_655 . 2_655 yes
Gd Ni Gd 180.00 1_655 . 3_555 yes
Gd Ni O1 126.64(9) 1_655 . 3_555 yes
Gd Ni Gd 101.84 1_655 . 3_655 yes
Gd Ni O1 126.64(9) 1_655 . 4_655 yes
O1 Ni O2 90.00 2_655 . 1_655 yes
Gd Ni O2 129.08 3_555 . 1_655 yes
O1 Ni O2 90.00 3_555 . 1_655 yes
Gd Ni O2 50.92 3_655 . 1_655 yes
O1 Ni O2 90.00 4_655 . 1_655 yes
Gd Ni O1 126.64(9) 3_555 . 2_655 yes
O1 Ni O1 100.5(2) 2_655 . 3_555 yes
Gd Ni O1 126.64(9) 3_655 . 2_655 yes
O1 Ni O1 180.00 2_655 . 4_655 yes
Gd Ni O1 53.36(9) 3_555 . 3_555 yes
Gd Ni Gd 78.16 3_555 . 3_655 yes
Gd Ni O1 53.36(9) 3_555 . 4_655 yes
Gd Ni O1 53.36(9) 3_655 . 3_555 yes
O1 Ni O1 79.5(2) 3_555 . 4_655 yes
Gd Ni O1 53.36(9) 3_655 . 4_655 yes
Gd O1 Ni 80.47(16) . . . yes
Gd O1 Gd 101.6(2) . . 1_655 yes
Gd O1 Gd 100.43(17) . . 11_555 yes
Gd O1 Ni 80.47(16) 1_655 . . yes
Gd O1 Ni 178.5(3) 11_555 . . yes
Gd O1 Gd 100.43(17) 1_655 . 11_555 yes
Gd O2 Ni 90.00 . . . yes
Gd O2 Ni 90.00 . . 1_455 yes
Gd O2 Gd 180.00 . . 3_555 yes
Ni O2 Ni 180.00 . . 1_455 yes
Gd O2 Ni 90.00 3_555 . . yes
Gd O2 Ni 90.00 3_555 . 1_455 yes
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
Gd Ni 3.0038(5) . . yes
Gd O1 2.444(4) . . yes
Gd O2 2.3318(4) . . yes
Gd Ni 3.0038(5) . 1_455 yes
Gd O1 2.444(4) . 1_455 yes
Gd O1 2.444(4) . 2_555 yes
Gd O1 2.444(4) . 2_655 yes
Gd O1 2.298(6) . 11_455 yes
Gd O1 2.298(6) . 12_545 yes
Ni O1 2.197(6) . . yes
Ni O2 1.8936(3) . . yes
Ni O2 1.8936(3) . 1_655 yes
Ni O1 2.197(6) . 2_655 yes
Ni O1 2.197(6) . 3_555 yes
Ni O1 2.197(6) . 4_655 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Gd Ni O2 -127.15(15) . . . . no
O2 Gd Ni O1 127.15(15) . . . . no
O2 Gd O1 Ni -31.39(8) . . . . no
O1 Gd O2 Ni 36.58(11) . . . . no
O2 Ni O1 Gd 38.23(9) . . . . no
O1 Ni O2 Gd -39.76(15) . . . . no
