#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011899.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_2011899
loop_
_publ_author_name
'Bj\"ork, Helen'
'Dabkowska, Hanna'
'Greedan, John E.'
'Gustafsson, Torbj\"orn'
'Thomas, John O.'
_publ_section_title
;
[Li~0.91~Mn~0.09~]Mn~2~O~4~
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              331
_journal_page_last               332
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '(Li0.91 Mn0.09)Mn2 O4 '
_chemical_formula_sum            'Li0.91 Mn2.09 O4'
_chemical_formula_weight         185.13
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.7502(9)
_cell_length_b                   5.7502(9)
_cell_length_c                   8.637(3)
_cell_measurement_temperature    293
_cell_volume                     285.58(11)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    4.304
_[local]_cod_cif_authors_sg_H-M  'I 41/a m d'
_[local]_cod_chemical_formula_sum_orig 'Li0.91 Mn2.09 O4 '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 2 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011899
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2-z
1/4-y,3/4+x,1/4+z
1/4+y,3/4-x,1/4-z
3/4-y,1/4+x,3/4+z
3/4+y,1/4-x,3/4-z
1/2-x,-y,1/2+z
1/2+x,y,1/2-z
-x,1/2-y,z
x,1/2+y,-z
1/4+y,1/4-x,3/4+z
1/4-y,1/4+x,3/4-z
3/4+y,3/4-x,1/4+z
3/4-y,3/4+x,1/4-z
-x,y,z
x,-y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
3/4+y,3/4+x,1/4+z
3/4-y,3/4-x,1/4-z
1/4+y,1/4+x,3/4+z
1/4-y,1/4-x,3/4-z
1/2+x,-y,1/2+z
1/2-x,y,1/2-z
x,1/2-y,z
-x,1/2+y,-z
3/4-y,1/4-x,3/4+z
3/4+y,1/4+x,3/4-z
1/4-y,3/4-x,1/4+z
1/4+y,3/4+x,1/4-z
loop_
_atom_site_aniso_label
_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
_atom_site_aniso_type_symbol
Mn1 .0079(2) .0070(2) .0159(2) .0000 .0000 -.00166(10) Mn
O .0125(8) .0125(9) .0336(9) .0000 -.0028(7) .0000 O
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Mn1 .5000 .0000 .0000 .0103(2) Uani ? . 1.0 Mn
O .2762(2) .2500 .01191(17) .0195(8) Uani ? . 1.0 O
Mn2 .0000 .7500 .1250 .0190(8) Uiso ? . .093(3) Mn
Li .0000 .7500 .1250 .0190(8) Uiso ? . .907(3) Li
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 Mn1 6_555 1_555 2.9657(5) no
Mn1 Mn1 11_645 1_555 2.8751(4) no
Mn1 O 1_555 1_555 1.9322(10) yes
Mn1 O 1_555 13_554 2.0619(16) yes
O O 5_545 1_555 2.9734(5) no
O O 6_555 1_555 2.670(3) no
O O 17_655 1_555 2.574(3) no
O O 18_555 1_555 2.8824(5) no
Mn2 O 12_545 1_555 1.9800(15) yes
Li O 12_545 1_555 1.9800(15) yes