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#$Date: 2014-07-11 14:35:18 +0000 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/41/1514117.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_1514117
_publ_author_name
'Bolzan, A.A.        Fong, C.        Kennedy, B.J.        Howard, C.J.'
_publ_section_title
;
 Powder neutron diffraction study of pyrolusite, beta-Mn O2
;
_journal_page_first              939
_journal_page_last               944
_journal_volume                  46
_journal_year                    1993
_chemical_formula_structural     'Mn O2'
_chemical_formula_sum            'Mn O2'
_chemical_name_mineral           Pyrolusite
_chemical_name_systematic        'Manganese(IV) Oxide - Beta'
_space_group_IT_number           136
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_date             1995/01/10
_audit_update_record             2005/10/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.4041(1)
_cell_length_b                   4.4041(1)
_cell_length_c                   2.8765(1)
_cell_volume                     55.793(3)
_citation_journal_id_ASTM
'primary Australian Journal of Chemistry 1993 46 939 944 AJCHAS'
_refine_ls_R_factor_all          0.017
_[local]_cod_data_source_file    'data_MnO2melanie073716.cif'
_[local]_cod_data_source_block
/var/www/cod/tmp/uploads/1396025150.02-D290F29E9218B844.cif
_[local]_cod_chemical_formula_sum_orig 'Mn1 O2'
_cod_original_cell_volume        55.79
_cod_database_code               1514117
loop_
_journal_name_full
'Australian Journal of Chemistry'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-y+1/2, x+1/2, -z+1/2'
2 'y+1/2, -x+1/2, -z+1/2'
3 'y, x, -z'
4 '-y, -x, -z'
5 'y+1/2, -x+1/2, z+1/2'
6 '-y+1/2, x+1/2, z+1/2'
7 '-y, -x, z'
8 'y, x, z'
9 'x+1/2, -y+1/2, -z+1/2'
10 '-x+1/2, y+1/2, -z+1/2'
11 'x, y, -z'
12 '-x, -y, -z'
13 '-x+1/2, y+1/2, z+1/2'
14 'x+1/2, -y+1/2, z+1/2'
15 '-x, -y, z'
16 'x, y, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Mn1 Mn4+ 0.0040(4) 0.0040(4) 0.0011(8) 0.0006(8) 0 0
O1 O2- 0.0071(2) 0.0071(2) 0.0042(4) -.0030(3) 0 0
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
Mn1 Mn4+ 2 a 0 0 0 1. 0
O1 O2- 4 f 0.3046(1) 0.3046(1) 0 1. 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn4+ 4
O2- -2
_journal_paper_doi 10.1071/CH9930939
