The material described by Ca3Mn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent Ca(2) and four equivalent Mn(1) atoms to form a mixture of distorted face, corner, and edge-sharing CaCa4Mn4 tetrahedra. In the second Ca site, Ca(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Ca(1) atoms. Mn(1) is bonded in a body-centered cubic geometry to eight equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.654
_cell_length_b   5.654
_cell_length_c   5.654
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   127.825
_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  0.250  0.250  0.250  1.0
  Ca  Ca1  1  0.750  0.750  0.750  1.0
  Ca  Ca2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Ca3Mn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent Ca(2) and four equivalent Mn(1) atoms to form a mixture of distorted face, corner, and edge-sharing CaCa4Mn4 tetrahedra. In the second Ca site, Ca(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Ca(1) atoms. Mn(1) is bonded in a body-centered cubic geometry to eight equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.654
_cell_length_b   5.654
_cell_length_c   5.654
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   127.825
_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  0.250  0.250  0.250  1.0
  Ca  Ca1  1  0.750  0.750  0.750  1.0
  Ca  Ca2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
[/CIF]
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