The material structure described by VMn4Se5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. V(1) is bonded to six equivalent Se(1) atoms to form VSe6 octahedra that share corners with six equivalent Mn(1)Se6 octahedra, edges with six equivalent V(1)Se6 octahedra, and edges with six equivalent Mn(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form MnSe6 octahedra that share corners with three equivalent V(1)Se6 octahedra, corners with three equivalent Mn(2)Se6 octahedra, edges with three equivalent V(1)Se6 octahedra, edges with three equivalent Mn(2)Se6 octahedra, and edges with six equivalent Mn(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Mn site, Mn(2) is bonded to three equivalent Se(2) and three equivalent Se(3) atoms to form a mixture of corner and edge-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent V(1) and three equivalent Mn(1) atoms to form SeMn3V3 octahedra that share corners with three equivalent Se(1)Mn3V3 octahedra, corners with three equivalent Se(2)Mn6 octahedra, edges with three equivalent Se(2)Mn6 octahedra, and edges with nine equivalent Se(1)Mn3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Se site, Se(2) is bonded to three equivalent Mn(1) and three equivalent Mn(2) atoms to form SeMn6 octahedra that share corners with three equivalent Se(1)Mn3V3 octahedra, corners with three equivalent Se(3)Mn6 octahedra, edges with three equivalent Se(1)Mn3V3 octahedra, edges with three equivalent Se(3)Mn6 octahedra, and edges with six equivalent Se(2)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third Se site, Se(3) is bonded to six equivalent Mn(2) atoms to form a mixture of corner and edge-sharing SeMn6 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_Mn4VSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.764
_cell_length_b   15.764
_cell_length_c   15.764
_cell_angle_alpha   13.918
_cell_angle_beta   13.918
_cell_angle_gamma   13.918
_symmetry_Int_Tables_number   1
_cell_volume   197.252
_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
  Mn  Mn0  1  0.600  0.600  0.600  1.0
  Mn  Mn1  1  0.200  0.200  0.200  1.0
  Mn  Mn2  1  0.800  0.800  0.800  1.0
  Mn  Mn3  1  0.400  0.400  0.400  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  Se  Se5  1  0.699  0.699  0.699  1.0
  Se  Se6  1  0.099  0.099  0.099  1.0
  Se  Se7  1  0.500  0.500  0.500  1.0
  Se  Se8  1  0.301  0.301  0.301  1.0
  Se  Se9  1  0.901  0.901  0.901  1.0
[/CIF]
.
The material structure described by VMn4Se5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. V(1) is bonded to six equivalent Se(1) atoms to form VSe6 octahedra that share corners with six equivalent Mn(1)Se6 octahedra, edges with six equivalent V(1)Se6 octahedra, and edges with six equivalent Mn(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form MnSe6 octahedra that share corners with three equivalent V(1)Se6 octahedra, corners with three equivalent Mn(2)Se6 octahedra, edges with three equivalent V(1)Se6 octahedra, edges with three equivalent Mn(2)Se6 octahedra, and edges with six equivalent Mn(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Mn site, Mn(2) is bonded to three equivalent Se(2) and three equivalent Se(3) atoms to form a mixture of corner and edge-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent V(1) and three equivalent Mn(1) atoms to form SeMn3V3 octahedra that share corners with three equivalent Se(1)Mn3V3 octahedra, corners with three equivalent Se(2)Mn6 octahedra, edges with three equivalent Se(2)Mn6 octahedra, and edges with nine equivalent Se(1)Mn3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Se site, Se(2) is bonded to three equivalent Mn(1) and three equivalent Mn(2) atoms to form SeMn6 octahedra that share corners with three equivalent Se(1)Mn3V3 octahedra, corners with three equivalent Se(3)Mn6 octahedra, edges with three equivalent Se(1)Mn3V3 octahedra, edges with three equivalent Se(3)Mn6 octahedra, and edges with six equivalent Se(2)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third Se site, Se(3) is bonded to six equivalent Mn(2) atoms to form a mixture of corner and edge-sharing SeMn6 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_Mn4VSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.764
_cell_length_b   15.764
_cell_length_c   15.764
_cell_angle_alpha   13.918
_cell_angle_beta   13.918
_cell_angle_gamma   13.918
_symmetry_Int_Tables_number   1
_cell_volume   197.252
_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
  Mn  Mn0  1  0.600  0.600  0.600  1.0
  Mn  Mn1  1  0.200  0.200  0.200  1.0
  Mn  Mn2  1  0.800  0.800  0.800  1.0
  Mn  Mn3  1  0.400  0.400  0.400  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  Se  Se5  1  0.699  0.699  0.699  1.0
  Se  Se6  1  0.099  0.099  0.099  1.0
  Se  Se7  1  0.500  0.500  0.500  1.0
  Se  Se8  1  0.301  0.301  0.301  1.0
  Se  Se9  1  0.901  0.901  0.901  1.0
[/CIF]
.