#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001810.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_1001810
loop_
_publ_author_name
'Boullay, Ph'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
A new manganite with an original composite tunnel structure: Ba6 Mn24
O48
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              239
_journal_page_last               248
_journal_paper_doi               10.1006/jssc.1997.7412
_journal_volume                  132
_journal_year                    1997
_chemical_formula_structural     'Ba6.3 (Mn24 O48)'
_chemical_formula_sum            'Ba6.3 Mn24 O48'
_chemical_name_systematic        'Barium manganese oxide (6.3/24/48)'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   18.17299(200)
_cell_length_b                   18.17299(200)
_cell_length_c                   2.836(1)
_cell_volume                     936.6
_refine_ls_R_factor_all          0.114
_cod_database_code               1001810
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,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
Ba1 0.01(1) 0. 0. 0.01(1) 0. 0.25(2)
Ba2 0.03(1) -0.07(1) 0. 0.03(1) 0. 0.29(2)
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
Ba1 Ba2+ 2 b 0. 0. 0.5 0.71(3) 0 d
Ba2 Ba2+ 8 h 0.316(2) 0.170(2) 0.5 0.61(1) 0 d
Mn1 Mn3+ 8 h 0.215(1) -0.005(2) 0. 1. 0 d
Mn2 Mn3+ 8 h 0.370(2) -0.006(2) 0.5 1. 0 d
Mn3 Mn3+ 8 h 0.373(2) 0.347(2) 0. 1. 0 d
O1 O2- 8 h 0.313(4) 0.040(5) 0. 1. 0 d
O2 O2- 8 h 0.115(5) 0.934(4) 0. 1. 0 d
O3 O2- 8 h 0.588(6) 0.062(5) 0. 1. 0 d
O4 O2- 8 h 0.193(5) 0.183(5) 0. 1. 0 d
O5 O2- 8 h 0.440(4) 0.244(5) 0. 1. 0 d
O6 O2- 8 h 0.561(5) 0.319(6) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mn3+ 3.475
O2- -2.000
