#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/03/2200378.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_2200378
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i70
_journal_page_last  i71
_publ_section_title
;
Charge-doped nickel oxide, Y~1.90~Ca~0.10~BaNiO~5~
;
loop_
_publ_author_name
  'Lannuzel, Fran\,cois-Xavier'
  'Boucher, Florent'
  'Boucher, Christophe'
_chemical_formula_sum            'Ba Ca0.1 Ni O5 Y1.9'
_[local]_cod_chemical_formula_sum_orig 'Ba1 Ca0.10 Ni1 O5 Y1.90'
_chemical_formula_structural  'Y1.90 Ca0.10 Ba Ni O5'
_chemical_formula_iupac  'Y1.90 Ca0.10 Ba Ni O5'
_chemical_formula_weight  449
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'I m m m'
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
_cell_length_a  3.7527(5)
_cell_length_b  5.7581(9)
_cell_length_c  11.313(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  244.46(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  6.097
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Y  .5 0  .20285(2)  .00457(7)
  Ca  .5 0  .20285  .00457
  Ba  .5  .5 0  .00822(6)
  Ni 0 0 0  .00560(11)
  O1  .5 0 0  .0094(7)
  O2 0  .2400(2)  .14833(12)  .0081(3)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
  Y  .00578(14)  .00403(13)  .00390(12) 0 0 0 Y
  Ca  .00578  .00403  .00390 0 0 0 Ca
  Ba  .01105(12)  .00640(11)  .00722(11) 0 0 0 Ba
  Ni  .0039(2)  .0071(2)  .00575(18) 0 0 0 Ni
  O1  .0076(12)  .0161(14)  .0044(10) 0 0 0 O
  O2  .0096(6)  .0066(6)  .0080(6) 0 0  -.0018(4) O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Y O1 . . 2.2949(2) yes
  Y O2 . . 2.4107(10) yes
  Y O2 . 1_655 2.4107(10) no
  Y O2 . 13_555 2.2528(15) yes
  Y O2 . 10_545 2.2528(15) no
  Y O2 . 6_555 2.4107(10) no
  Y O2 . 6_655 2.4107(10) no
  Ba O1 . . 2.8791(5) yes
  Ba O1 . 1_565 2.8791(5) no
  Ba O2 . . 2.9287(12) yes
  Ba O2 . 1_655 2.9287(12) no
  Ba O2 . 5_565 2.9287(12) no
  Ba O2 . 5_665 2.9287(12) no
  Ba O2 . 2_555 2.9287(12) no
  Ba O2 . 2_655 2.9287(12) no
  Ba O2 . 6_565 2.9287(12) no
  Ba O2 . 6_665 2.9287(12) no
  Ni O1 . 1_455 1.8764(3) yes
  Ni O1 . . 1.8764(3) no
  Ni O2 . . 2.1740(15) yes
  Ni O2 . 5_555 2.1740(15) no
  Ni O2 . 2_555 2.1740(15) no
  Ni O2 . 6_555 2.1740(15) no
_cod_database_code 2200378