#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002642.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_2002642
_chemical_name_systematic
;
Barium calcium beryllium neodymium oxide (0.25/0.75/1/2/5)
;
_chemical_formula_structural       'Ba0.25 Ca0.75 Be Nd2 O5'
_chemical_formula_sum            'Ba0.25 Be Ca0.75 Nd2 O5'
_[local]_cod_chemical_formula_sum_orig 'Ba.25 Be Ca.75 Nd2 O5'
_publ_section_title
;
Zur Kenntnis von Eu Be Gd2 O5 mit einem Beitrag ueber Phasen der
Zusammensetzung M(1-x) M'(x) Be Ln2 O5: Ca0.4 Sr0.6 Be Sm2 O5, Ba0.25
Ca0.75 Be Nd2 O5 und Ba0.36 Sr0.64 Be Nd2 O5
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Frenzen, S'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    49
_journal_year                      1994
_journal_page_first                919
_journal_page_last                 922
_cell_length_a                     9.508(6)
_cell_length_b                     7.188(3)
_cell_length_c                     6.531(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       446.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_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,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Ba2+   2.000
  Ca2+   2.000
  Be2+   2.000
  O2-   -2.000
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
  Nd1   Nd3+   4 c 0.9754(1) 0.25 0.5969(2) 1.  0 d
  Nd2   Nd3+   8 d 0.8270(1) 0.0229(1) 0.0787(2) 0.5  0 d
  Ba1   Ba2+   8 d 0.8270(1) 0.0229(1) 0.0787(2) 0.125  0 d
  Ca1   Ca2+   8 d 0.8270(1) 0.0229(1) 0.0787(2) 0.375  0 d
  Be1   Be2+   4 c 0.0959(10) 0.25 0.1969(10) 1.  0 d
  O1    O2-    8 d 0.431(1) 0.942(1) 0.810(1) 1.  0 d
  O2    O2-    4 c 0.227(1) 0.25 0.669(1) 1.  0 d
  O3    O2-    4 c 0.275(1) 0.25 0.133(1) 1.  0 d
  O4    O2-    4 c 0.510(1) 0.25 0.522(1) 1.  0 d
_refine_ls_R_factor_all            0.053