data_2011899
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  331
_journal_page_last  332
_publ_section_title
;
[Li~0.91~Mn~0.09~]Mn~2~O~4~
;
loop_
_publ_author_name
  'Bj\"ork, Helen'
  'Dabkowska, Hanna'
  'Greedan, John E.'
  'Gustafsson, Torbj\"orn'
  'Thomas, John O.'
_chemical_formula_moiety  '(Li0.91 Mn0.09)Mn2 O4 '
_chemical_formula_sum  'Li0.91 Mn2.09 O4 '
_chemical_formula_weight  185.13
_symmetry_cell_setting  Tetragonal
_symmetry_space_group_name_H-M  'I 41/a m d'
_symmetry_space_group_name_Hall  '-I 4bd 2'
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
_cell_length_a  5.7502(9)
_cell_length_b  5.7502(9)
_cell_length_c  8.637(3)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  285.58(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  4.304
_diffrn_ambient_temperature  293
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) Uij ? . 1.0 Mn
  O .2762(2) .2500 .01191(17) .0195(8) Uij ? . 1.0 O
  Mn2 .0000 .7500  .1250 .0190(8) Uiso ? .  .093(3) Mn
  Li .0000 .7500  .1250 .0190(8) Uiso ? .  .907(3) Li
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_
_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