# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'Kuang, Xiaojun'
'Zhu, Hong'
'Allix, Mathieu'
'Bridges, C. A.'
'Rosseinsky, Matthew'
'Li, Yuexiang'

_publ_contact_author_name        'Kuang, Xiaojun'
_publ_contact_author_email       kuangxj@mail.sysu.edu.cn

_publ_section_title              
;
Oxygen-Deficiency-Induced 6H-Polymorph of Hexagonal Perovskite
Ba4YMn3O11.5-d: Synthesis, Structure and Properties
;

# Attachment '- 6H_Ba4YMn3O10.69.cif'

data_
_database_code_depnum_ccdc_archive 'CCDC 867313'
_chemical_name_mineral           ?major_6h?
_cell_length_a                   5.789060(29)
_cell_length_b                   5.789060(29)
_cell_length_c                   14.19586(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     412.0106(62)
_symmetry_space_group_name_H-M   P63/mmc
loop_
_symmetry_equiv_pos_as_xyz
'-x, -x+y, -z'
'-x, -x+y, z+1/2'
'-x, -y, -z'
'-x, -y, z+1/2'
'-x+y, -x, -z+1/2'
'-x+y, -x, z'
'-x+y, y, -z+1/2'
'-x+y, y, z'
'-y, -x, -z+1/2'
'-y, -x, z'
'-y, x-y, -z+1/2'
'-y, x-y, z'
'y, -x+y, -z'
'y, -x+y, z+1/2'
'y, x, -z'
'y, x, z+1/2'
'x-y, -y, -z'
'x-y, -y, z+1/2'
'x-y, x, -z'
'x-y, x, z+1/2'
'x, y, -z+1/2'
'x, y, z'
'x, x-y, -z+1/2'
'x, x-y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ba1 Ba 0 0 0 0.25 1 0.5069
Ba2 Ba 0 0.3333333 0.6666667 0.09668(11) 0.7324 0.2241
Ba21 Ba 0 0.3333333 0.6666667 0.06961(34) 0.2676 0.2241
Mn1 Mn 0 0 0 0 0.2676 0.6536
Mn2 Mn 0 0.3333333 0.6666667 0.84102(11) 1 0.4249
Y1 Y 0 0 0 0 0.7324 0.6536
Y2 Y 0 0.3333333 0.6666667 0.84102(11) 0 0.4249
O1 O 0 0.51882(14) 1.03764(28) 0.25 0.778 0.5123
O2 O 0 0.82409(15) 1.64818(30) 0.092400(78) 0.7067 0.5123
O21 O 0 0.832850(72) 1.66570(14) 0.07129(18) 0.2476 0.5123