#------------------------------------------------------------------------------
#$Date: 2023-11-10 19:21:08 +0000 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002808.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_2002808
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Wadewitz, C'
_publ_section_title
;
Strukturelle Unterschiede zwischen Sr2 (V O) (As O4)2 und Ba2 (V O) (P
O4)2
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              1290
_journal_page_last               1294
_journal_volume                  51
_journal_year                    1996
_chemical_formula_structural     'Sr2 (V O) (As O4)2'
_chemical_formula_sum            'As2 O9 Sr2 V'
_chemical_name_systematic        'Distrontium oxovanadium bis(arsenate(V))'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.67(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8716(13)
_cell_length_b                   16.30698(400)
_cell_length_c                   7.196(2)
_cell_volume                     726.8
_refine_ls_R_factor_all          0.0885
_cod_database_code               2002808
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
-x,-y,-z
1/2+x,-y,z
1/2+x,1/2+y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sr1 0.01037(2) 0. 0.00095(2) 0.01268(3) 0. 0.01116(2)
Sr2 0.00944(2) 0. 0.00344(2) 0.00832(2) 0. 0.01526(3)
As1 0.00763(2) 0. 0.00366(2) 0.00741(3) 0. 0.00971(2)
As2 0.00766(2) 0. 0.00315(2) 0.00791(3) 0. 0.00551(2)
V1 0.00784(5) -0.00011(4) 0.00194(5) 0.00803(6) -0.00203(6) 0.00474(8)
O1 0.0213(3) 0. 0.0051(2) 0.0059(2) 0. 0.0345(3)
O2 0.01548(12) -0.00480(12) 0.01009(9) 0.00911(13) 0.00052(12) 0.01690(13)
O3 0.00692(11) 0.00308(14) -0.00130(9) 0.0148(2) 0.00686(14) 0.01104(13)
O4 0.0192(2) 0.0066(2) 0.00333(13) 0.0144(2) 0.00838(15) 0.0195(2)
O5 0.01333(12) 0.00373(11) 0.00818(9) 0.00859(14) 0.00513(12) 0.01785(13)
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
Sr1 Sr2+ 4 e 0.25 0.624210(5) 0. 1. 0 d
Sr2 Sr2+ 4 e 0.25 0.043120(4) 0. 1. 0 d
As1 As5+ 4 e 0.25 0.837260(5) 0. 1. 0 d
As2 As5+ 4 e 0.25 0.421970(4) 0. 1. 0 d
V1 V4+ 8 f 0.75060(3) 0.744910(11) 0.28071(2) 0.5 0 d
O1 O2- 4 e 0.25 0.21023(3) 0. 1. 0 d
O2 O2- 8 f 0.13327(5) 0.60266(2) 0.61226(5) 1. 0 d
O3 O2- 8 f 0.06354(6) 0.72766(2) 0.33242(6) 1. 0 d
O4 O2- 8 f 0.05767(7) 0.47930(3) 0.82991(7) 1. 0 d
O5 O2- 8 f 0.15413(6) 0.36065(2) 0.13399(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
As5+ 5.000
V4+ 4.000
O2- -2.000
_cod_duplicate_entry 2002793