#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/24/2002446.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_2002446
loop_
_publ_author_name
'Bluhm, K'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Zur Stabilisierung der Oxidationsstufen M(IV) im Ni5 M B2 O10-Typ
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              111
_journal_page_last               115
_journal_paper_doi               10.1002/zaac.19895790112
_journal_volume                  579
_journal_year                    1989
_chemical_formula_structural     'Ni5 Mn O4 (B O3)2'
_chemical_formula_sum            'B2 Mn Ni5 O10'
_chemical_name_systematic
;
Pentanickel manganese(IV) tetraoxide bis(borate)
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.131(1)
_cell_length_b                   12.164(2)
_cell_length_c                   2.970(1)
_cell_volume                     329.9
_refine_ls_R_factor_all          0.048
_cod_database_code               2002446
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,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
Ni1 Ni2+ 4 h 0.0004(8) 0.2809(2) 0.5 1. 0 d
Ni2 Ni2+ 2 b 0. 0. 0.5 1. 0 d
Ni3 Ni2+ 2 c 0.5 0. 0. 1. 0 d
Ni4 Ni2+ 4 g 0.2393(6) 0.1146(3) 0. 0.5 0 d
Mn1 Mn4+ 4 g 0.2393(6) 0.1146(3) 0. 0.5 0 d
B1 B3+ 4 g 0.270(3) 0.360(2) 0. 1. 0 d
O1 O2- 4 g 0.146(2) 0.959(1) 0. 1. 0 d
O2 O2- 4 h 0.105(2) 0.143(2) 0.5 1. 0 d
O3 O2- 4 g 0.126(2) 0.357(2) 0. 1. 0 d
O4 O2- 4 h 0.388(2) 0.077(2) 0.5 1. 0 d
O5 O2- 4 g 0.352(2) 0.262(1) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Mn4+ 4.000
B3+ 3.000
O2- -2.000
