#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/37/2103764.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103764
loop_
_publ_author_name
'Friedrich, Alexandra'
'Kunz, Martin'
'Suard, Emmanuelle'
_publ_section_title
;
 Temperature-dependent neutron powder diffraction study of the
 Ba(OD)₂ polymorphs: a new low-temperature phase
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              747
_journal_page_last               758
_journal_paper_doi               10.1107/S0108768101013647
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ba (O D)2'
_chemical_formula_moiety         'Ba, 2(O D)'
_chemical_formula_structural     'Ba (O D)2'
_chemical_formula_sum            'Ba D2 O2'
_chemical_formula_weight         3467.320
_chemical_name_systematic
;
deuterated barium hydroxide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            20
_cell_length_a                   11.1191(5)
_cell_length_b                   16.6694(9)
_cell_length_c                   7.1420(4)
_cell_measurement_temperature    552
_cell_volume                     1323.76(12)
_computing_cell_refinement       'GSAS (Larson and Von Dreele, 1994)'
_computing_data_reduction        GSAS
_computing_molecular_graphics
'Crystal Maker, version 4.0.1 (Palmer, D.C., 1994-99)'
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'diffractometer D 2B, ILL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'high-flux isotope reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.31
_refine_ls_number_parameters     1
_refine_ls_shift/esd_max         .00543
_refine_ls_shift/esd_mean        .00543
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                1326
_cod_data_source_file            os0074.cif
_cod_data_source_block           a552
_cod_original_cell_volume        1323.90(10)
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103764
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x+1/2,+y+1/2,+z+1/2
+x,-y+1/2,+z
-x+1/2,-y,+z+1/2
-x,-y,-z
+x+1/2,-y+1/2,-z+1/2
-x,+y+1/2,-z
+x+1/2,+y,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Ba1 .3186(10) .25 .4441(14) .02583 Uiso 1.0
Ba2 .4731(5) .3772(5) .9170(9) .0226 Uiso 1.0
Ba3 .3330(6) .4883(4) .4223(11) .02376 Uiso 1.0
O1 .0788(11) .25 .3729(17) .04015 Uiso 1.0
O2 .3270(11) .25 .8121(16) .05235 Uiso 1.0
O3 .4925(9) .3668(7) .5284(13) .06051 Uiso 1.0
O4 .2814(8) .3804(5) .1610(13) .04731 Uiso 1.0
O5 .2130(6) .3963(4) .6550(10) .03306 Uiso 1.0
O6 .0570(8) .4746(5) .2988(13) .04214 Uiso 1.0
D1 .0538(14) .25 .265(3) .12645 Uiso 1.0
D2 .2675(10) .25 .9054(17) .08068 Uiso 1.0
D3 .5529(10) .3388(6) .4950(14) .11191 Uiso 1.0
D4 .2277(8) .3515(6) .1297(15) .10892 Uiso 1.0
D5 .2356(6) .3556(5) .7362(10) .05153 Uiso 1.0
D6 .0807(9) .4316(5) .2457(14) .09593 Uiso 1.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
Ba Ba 'Koster & Yelon (1982), Neutron Diffraction Newsletter'
O O 'Koster & Yelon (1982), Neutron Diffraction Newsletter'
D D 'Koster & Yelon (1982), Neutron Diffraction Newsletter'
