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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000108.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_1000108
loop_
_publ_author_name
'Gao, Y'
'Guery, J'
'Le Bail, A'
'Jacoboni, C'
_publ_section_title
;
Synthesis,X-ray single-crystal structure determination and dehydration
study of BaZr₂F₁₀ . 2H₂O by X-ray powder thermodiffractometry
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              11
_journal_page_last               24
_journal_paper_doi               10.1016/0022-4596(92)90065-4
_journal_volume                  98
_journal_year                    1992
_chemical_formula_structural     'Ba (Zr2 F10) (H2 O)2'
_chemical_formula_sum            'Ba F10 H4 O2 Zr2'
_chemical_name_systematic        'Barium fluorodizirconate dihydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8974(3)
_cell_length_b                   7.9076(3)
_cell_length_c                   14.7227(4)
_cell_volume                     919.4
_refine_ls_R_factor_all          0.017
_cod_original_formula_sum        'H4 Ba F10 O2 Zr2'
_cod_database_code               1000108
loop_
_symmetry_equiv_pos_as_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
Ba1 Ba2+ 4 c 0.12239(5) 0.09033(5) 0.25 1. 0 d
Zr1 Zr4+ 8 d 0.33317(5) 0.33639(5) 0.99855(3) 1. 0 d
F1 F1- 8 d 0.0058(3) 0.0095(3) 0.0794(1) 1. 0 d
F2 F1- 8 d 0.0616(4) 0.2886(4) -0.0022(2) 1. 0 d
F3 F1- 8 d 0.2872(4) 0.0663(3) -0.0165(2) 1. 0 d
F4 F1- 8 d 0.2935(4) 0.2697(4) 0.1284(2) 1. 0 d
F5 F1- 8 d 0.2732(5) 0.3237(4) 0.8654(2) 1. 0 d
O1 O2- 4 c 0.3324(7) 0.5923(7) 0.25 1. 2 d
O2 O2- 8 d 0.5031(9) 0.0602(9) 0.2259(5) 0.5 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zr4+ 4.000
F1- -1.000
O2- -2.000
H1+ 1.000
