The material structure described by Ca4Mn3AlO11 crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded in a distorted q6 geometry to one O(2), two equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Mn(2) atoms to form a mixture of distorted face and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ca(1), one Mn(1), and one Al(1) atom. In the fourth O site, O(4) is bonded to four equivalent Ca(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. is represented by the CIF file [CIF]
data_Ca4Mn3AlO11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.783
_cell_length_b   7.646
_cell_length_c   7.646
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.169
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.500  0.267  0.267  1.0
  Ca  Ca1  1  0.500  0.267  0.733  1.0
  Ca  Ca2  1  0.500  0.733  0.267  1.0
  Ca  Ca3  1  0.500  0.733  0.733  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.500  0.000  1.0
  Mn  Mn6  1  0.000  0.500  0.500  1.0
  Al  Al7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.500  0.500  0.000  1.0
  O  O10  1  0.500  0.500  0.500  1.0
  O  O11  1  0.000  0.238  0.000  1.0
  O  O12  1  0.000  0.250  0.500  1.0
  O  O13  1  0.000  0.762  0.000  1.0
  O  O14  1  0.000  0.750  0.500  1.0
  O  O15  1  0.000  0.000  0.238  1.0
  O  O16  1  0.000  0.000  0.762  1.0
  O  O17  1  0.000  0.500  0.250  1.0
  O  O18  1  0.000  0.500  0.750  1.0
[/CIF]
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The material structure described by Ca4Mn3AlO11 crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded in a distorted q6 geometry to one O(2), two equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Mn(2) atoms to form a mixture of distorted face and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ca(1), one Mn(1), and one Al(1) atom. In the fourth O site, O(4) is bonded to four equivalent Ca(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. is represented by the CIF file [CIF]
data_Ca4Mn3AlO11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.783
_cell_length_b   7.646
_cell_length_c   7.646
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.169
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.500  0.267  0.267  1.0
  Ca  Ca1  1  0.500  0.267  0.733  1.0
  Ca  Ca2  1  0.500  0.733  0.267  1.0
  Ca  Ca3  1  0.500  0.733  0.733  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.500  0.000  1.0
  Mn  Mn6  1  0.000  0.500  0.500  1.0
  Al  Al7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.500  0.500  0.000  1.0
  O  O10  1  0.500  0.500  0.500  1.0
  O  O11  1  0.000  0.238  0.000  1.0
  O  O12  1  0.000  0.250  0.500  1.0
  O  O13  1  0.000  0.762  0.000  1.0
  O  O14  1  0.000  0.750  0.500  1.0
  O  O15  1  0.000  0.000  0.238  1.0
  O  O16  1  0.000  0.000  0.762  1.0
  O  O17  1  0.000  0.500  0.250  1.0
  O  O18  1  0.000  0.500  0.750  1.0
[/CIF]
.