The material structure described by CaMnSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent Se(1) atoms to form CaSe6 octahedra that share corners with six equivalent Mn(1)Se6 octahedra, edges with six equivalent Ca(1)Se6 octahedra, and edges with six equivalent Mn(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 5°. Mn(1) is bonded to six equivalent Se(1) atoms to form MnSe6 octahedra that share corners with six equivalent Ca(1)Se6 octahedra, edges with six equivalent Ca(1)Se6 octahedra, and edges with six equivalent Mn(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 5°. Se(1) is bonded to three equivalent Ca(1) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing SeCa3Mn3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.933
_cell_length_b   6.933
_cell_length_c   6.933
_cell_angle_alpha   33.916
_cell_angle_beta   33.916
_cell_angle_gamma   33.916
_symmetry_Int_Tables_number   1
_cell_volume   92.484
_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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.242  0.242  0.242  1.0
  Se  Se3  1  0.758  0.758  0.758  1.0
[/CIF]
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The material structure described by CaMnSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent Se(1) atoms to form CaSe6 octahedra that share corners with six equivalent Mn(1)Se6 octahedra, edges with six equivalent Ca(1)Se6 octahedra, and edges with six equivalent Mn(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 5°. Mn(1) is bonded to six equivalent Se(1) atoms to form MnSe6 octahedra that share corners with six equivalent Ca(1)Se6 octahedra, edges with six equivalent Ca(1)Se6 octahedra, and edges with six equivalent Mn(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 5°. Se(1) is bonded to three equivalent Ca(1) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing SeCa3Mn3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.933
_cell_length_b   6.933
_cell_length_c   6.933
_cell_angle_alpha   33.916
_cell_angle_beta   33.916
_cell_angle_gamma   33.916
_symmetry_Int_Tables_number   1
_cell_volume   92.484
_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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.242  0.242  0.242  1.0
  Se  Se3  1  0.758  0.758  0.758  1.0
[/CIF]
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