#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/23/9012353.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9012353
loop_
_publ_author_name
'Jacobs, H.'
'Niemann, A.'
'Kockelmann, W.'
_publ_section_title
;Low temperature investigations of hydrogen bridge bonds in the hydroxides
 beta-Be(OH)2 and epsilon-Zn(OH)2 by Raman-spectroscopy as well as X-ray and
 neutron diffraction Locality: synthetic Sample: T = 245 K
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              1247
_journal_page_last               1254
_journal_paper_doi               10.1002/zaac.200500030
_journal_volume                  631
_journal_year                    2005
_chemical_formula_structural     Be(OD)2
_chemical_formula_sum            'Be D2 O2'
_chemical_name_mineral           'Behoite (deuterated)'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.5356
_cell_length_b                   4.6317
_cell_length_c                   7.0379
_cell_formula_units_Z            4
_cell_volume                     147.849
_diffrn_ambient_temperature      245
_exptl_crystal_density_diffrn    2.023
_cod_original_formula_sum        'Be O2 D2'
_cod_database_code               9012353
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
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
Be 0.01500 0.01300 0.01600 -0.00600 0.00600 -0.00600
O1 0.01700 0.01200 0.02600 -0.00700 0.00200 0.00000
O2 0.00700 0.02600 0.01300 0.00400 -0.00600 0.00200
D1 0.02600 0.02400 0.02700 -0.00100 0.00700 0.00000
D2 0.03400 0.03600 0.02200 -0.00300 -0.00700 0.00200
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Be 0.03090 0.70700 0.62640 0.01520
O1 0.19220 0.10830 0.04270 0.01773
O2 0.15530 0.41570 0.72970 0.01520
D1 0.27130 0.09730 0.56010 0.02660
D2 0.35250 0.43270 0.77910 0.03040
_database_code_amcsd 0015821
