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#$Date: 2023-11-10 15:23:31 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287513 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000137.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_1000137
loop_
_publ_author_name
'Lafontaine, M A'
'Le Bail, A'
'Ferey, G'
_publ_section_title
;
Copper-containing minerals-I.Cu3 V2 O7 (O H)2 . 2(H2 O): the synthetic
homolog of volborthite; crystal structure determination from X-ray and
neutron data; structural correlations
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              220
_journal_page_last               227
_journal_paper_doi               10.1016/S0022-4596(05)80078-7
_journal_volume                  85
_journal_year                    1990
_chemical_compound_source        synthetic
_chemical_formula_structural     'Cu3 (V2 O7) (O H)2 (H2 O)2'
_chemical_formula_sum            'Cu3 H6 O11 V2'
_chemical_name_mineral           Volborthite
_chemical_name_systematic        'Tricopper divanadate dihydroxide dihydrate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.606(4)
_cell_length_b                   5.874(1)
_cell_length_c                   7.213(3)
_cell_volume                     447.7
_database_code_amcsd             0013678
_exptl_crystal_density_diffrn    3.520
_exptl_crystal_density_meas      3.42
_refine_ls_R_factor_all          0.063
_cod_original_formula_sum        'H6 Cu3 O11 V2'
_cod_database_code               1000137
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
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
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 4 e 0.25 0.25 0. 1. 0 d
V1 V5+ 4 i 0.9959(2) 0.5 0.2516(3) 1. 0 d
O1 O2- 2 d 0. 0.5 0.5 1. 0 d
O2 O2- 4 i 0.3424(5) 0.5 0.1143(7) 1. 0 d
O3 O2- 8 j 0.0682(3) 0.2721(6) 0.1846(5) 1. 0 d
O4 O2- 4 i 0.1548(5) 0.5 0.8464(7) 1. 0 d
O5 O2- 4 i 0.3261(5) 0.5 0.4788(7) 1. 0 d
H1 H1+ 4 i 0.3501(25) 0.5 0.2376(44) 1. 0 d
H2 H1+ 8 j 0.3536(23) 0.3714(33) 0.5639(29) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
V5+ 5.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013678
