#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000204.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_1000204
_chemical_name_systematic          'Sodium barium dichromium(III) nonafluoride'
_chemical_formula_structural       'Na Ba Cr2 F9'
_chemical_formula_sum              'Ba Cr2 F9 Na'
_publ_section_title
;
Crystal structures of Na Ba Cr~2~ F~9~ and Na Ba Fe~2~ F~9~ Structural
correlations with other enneafluorides, particularly with K Pb Cr~2~
F~9~
;
loop_
_publ_author_name
  'Ferey, G'
  'Leblanc, M'
  'Kozak, A'
  'Samouel, M'
  'Pannetier, J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    56
_journal_year                      1985
_journal_page_first                288
_journal_page_last                 297
_cell_length_a                     7.318(2)
_cell_length_b                     17.311(4)
_cell_length_c                     5.398(1)
_cell_angle_alpha                  90
_cell_angle_beta                   91.14(3)
_cell_angle_gamma                  90
_cell_volume                       683.7
_cell_formula_units_Z              4
_exptl_crystal_density_meas        4.2(3)
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Ba2+   2.000
  Cr3+   3.000
  F1-   -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
  Na1   Na1+   4 e 0.3163(6) 0.0420(3) 0.7449(10) 1.  0 d
  Ba1   Ba2+   4 e 0.0697(1) 0.2844(1) 0.7314(2) 1.  0 d
  Cr1   Cr3+   4 e 0.4078(3) 0.6218(1) 0.2220(4) 1.  0 d
  Cr2   Cr3+   4 e 0.2725(2) 0.4200(1) 0.2672(4) 1.  0 d
  F1    F1-    4 e 0.1314(8) 0.4181(4) -0.0225(11) 1.  0 d
  F2    F1-    4 e 0.0042(8) 0.9229(3) 0.4188(12) 1.  0 d
  F3    F1-    4 e 0.2823(8) 0.3135(4) 0.2885(13) 1.  0 d
  F4    F1-    4 e 0.4352(9) 0.9179(4) 0.0420(12) 1.  0 d
  F5    F1-    4 e 0.2721(8) 0.1645(3) 0.4837(12) 1.  0 d
  F6    F1-    4 e 0.2016(8) 0.1624(4) 0.0017(12) 1.  0 d
  F7    F1-    4 e 0.2412(8) 0.0308(3) 0.2492(13) 1.  0 d
  F8    F1-    4 e 0.4422(8) 0.2917(3) 0.8096(13) 1.  0 d
  F9    F1-    4 e 0.4085(8) 0.4299(3) 0.5768(12) 1.  0 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
  Na1   0.0198(30) -0.0035(25) -0.0110(28) 0.0309(33) -0.0049(27) 0.0324(33)
  Ba1   0.0100(6) -0.0005(4) 0.0014(4) 0.0101(6) -0.0006(4) 0.0163(6)
  Cr1   0.0088(13) 0.0003(10) -0.0006(10) 0.0063(12) 0.0008(10) 0.0108(14)
  Cr2   0.0056(12) -0.0012(10) 0.0012(10) 0.0087(13) -0.0001(11) 0.0110(13)
  F1    0.0235(44) -0.0043(35) -0.0033(38) 0.0131(44) -0.0023(35) 0.0098(45)
  F2    0.0127(39) 0.0025(30) 0.0058(34) 0.0106(39) 0.0019(35) 0.0174(42)
  F3    0.0150(41) -0.0007(31) 0.0100(37) 0.0124(35) -0.0023(36) 0.0312(48)
  F4    0.0220(41) -0.0001(34) 0.0042(36) 0.0161(40) -0.0045(36) 0.0204(45)
  F5    0.0106(39) -0.0067(32) 0.0015(33) 0.016(4) -0.0011(34) 0.0139(43)
  F6    0.0238(43) -0.0037(33) 0.0061(34) 0.0126(41) 0.0078(34) 0.0112(43)
  F7    0.008(8) -0.0029(30) 0.0019(31) 0.0088(33) -0.0024(35) 0.0210(37)
  F8    0.0155(41) -0.0039(33) -0.0045(34) 0.0096(37) -0.0003(35) 0.0267(46)
  F9    0.0139(40) 0.0001(32) -0.0008(31) 0.0161(38) -0.0037(34) 0.0101(37)
_refine_ls_R_factor_all            0.025
_cod_database_code 1000204
_journal_paper_doi 10.1016/0022-4596(85)90178-1