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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/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
_chemical_name_systematic          'Barium fluorodizirconate dihydrate'
_chemical_formula_structural       'Ba (Zr2 F10) (H2 O)2'
_chemical_formula_sum            'Ba F10 H4 O2 Zr2'
_[local]_cod_chemical_formula_sum_orig 'H4 Ba F10 O2 Zr2'
_publ_section_title
;
Synthesis,X-ray single-crystal structure determination and dehydration
study of BaZr~2~F~10~ . 2H~2~O by X-ray powder thermodiffractometry
;
loop_
_publ_author_name
  'Gao, Y'
  'Guery, J'
  'Le Bail, A'
  'Jacoboni, C'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    98
_journal_year                      1992
_journal_page_first                11
_journal_page_last                 24
_cell_length_a                     7.8974(3)
_cell_length_b                     7.9076(3)
_cell_length_c                     14.7227(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       919.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n a m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Zr4+   4.000
  F1-   -1.000
  O2-   -2.000
  H1+    1.000
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_site_aniso_label
_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
  Ba1   0.0225(2) -0.0083(1) 0. 0.0158(2) 0. 0.0108(1)
  Zr1   0.0063(2) -0.0003(1) .0000(1) 0.0026(2) 0.0005(1) 0.0113(2)
  F1    0.0142(12) 0.0036(6) -0.0010(8) 0.0120(11) 0.0004(8) 0.0122(10)
  F2    0.0074(11) -0.0006(8) -0.0001(13) 0.0068(10) 0.0007(11) 0.0566(21)
  F3    0.0118(12) -0.0019(9) 0.0007(11) 0.0049(10) 0.0001(10) 0.0397(16)
  F4    0.0345(18) -0.0129(12) 0.0068(13) 0.0230(15) 0.0050(12) 0.0187(13)
  F5    0.0394(17) -0.0150(13) -0.0094(13) 0.0254(14) 0.0018(12) 0.0173(14)
  O1    0.0449(32) 0.0196(25) 0. 0.0254(26) 0. 0.0267(25)
  O2    0.0247(32) -0.0029(31) 0. 0.0407(42) 0. 0.0460(69)
_refine_ls_R_factor_all            0.017
_cod_database_code 1000108
_journal_paper_doi 10.1016/0022-4596(92)90065-4