#------------------------------------------------------------------------------
#$Date: 2023-03-26 10:09:57 +0200 (Sun 26 de Mar de 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001250.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_1001250
loop_
_publ_author_name
'Michel, C'
'Raveau, B'
_publ_section_title
;
Ln₂ Ba Zn O₅ and Ln₂ Ba Zn1-X CuX O₅: A Series of Zinc
Oxides with Zinc in a Pyramidal Coordination
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              150
_journal_page_last               156
_journal_paper_doi               10.1016/0022-4596(83)90108-1
_journal_volume                  49
_journal_year                    1983
_chemical_compound_source        Synthetic
_chemical_formula_structural     'Y2 Ba Zn O5'
_chemical_formula_sum            'Ba O5 Y2 Zn'
_chemical_name_systematic        'Diyttrium barium zinc oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.068(3)
_cell_length_b                   12.324(4)
_cell_length_c                   5.706(2)
_cell_volume                     497.0
_database_code_amcsd             0013507
_exptl_crystal_density_diffrn    6.154
_exptl_crystal_density_meas      6.2
_refine_ls_R_factor_all          0.062
_cod_database_code               1001250
_amcsd_formula_title             BaY2ZnO5
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
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
Y1 Y3+ 4 c 0.122(1) 0.2937(5) 0.25 1. 0 d
Y2 Y3+ 4 c 0.3956(9) 0.0734(5) 0.25 1. 0 d
Ba1 Ba2+ 4 c 0.9233(5) 0.9004(3) 0.25 1. 0 d
Zn1 Zn2+ 4 c 0.6942(9) 0.6505(6) 0.25 1. 0 d
O1 O2- 8 d 0.167(3) 0.437(2) -0.013(2) 1. 0 d
O2 O2- 8 d 0.355(4) 0.243(1) 0.480(3) 1. 0 d
O3 O2- 4 c 0.075(4) 0.106(2) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Zn2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013507
