The structure described by Ti4V3Mn5 crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1); three Ti(2,2); two equivalent V(2); three equivalent V(1); one Mn(2); two equivalent Mn(3); and four equivalent Mn(1) atoms. In the second Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), one V(2), three equivalent V(1), two equivalent Mn(1), two equivalent Mn(2), and four equivalent Mn(3) atoms. In the third Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2); three Ti(1,1); one V(2); three equivalent V(1); two equivalent Mn(1); two equivalent Mn(2); and four equivalent Mn(3) atoms. In the fourth Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), two equivalent V(2), three equivalent V(1), one Mn(2), two equivalent Mn(3), and four equivalent Mn(1) atoms. In the fifth Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), one V(2), three equivalent V(1), two equivalent Mn(1), two equivalent Mn(2), and four equivalent Mn(3) atoms. In the sixth Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), two equivalent V(2), three equivalent V(1), one Mn(2), two equivalent Mn(3), and four equivalent Mn(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent Ti(1); three Ti(2,2); one V(2); one Mn(2); two equivalent Mn(1); and two equivalent Mn(3) atoms to form distorted VTi6Mn5V cuboctahedra that share corners with two equivalent V(2)Ti6Mn4V2 cuboctahedra, corners with two equivalent Mn(2)Ti6Mn4V2 cuboctahedra, corners with four equivalent Mn(1)Ti6Mn2V4 cuboctahedra, corners with four equivalent Mn(3)Ti6Mn4V2 cuboctahedra, edges with six equivalent V(1)Ti6Mn5V cuboctahedra, faces with two equivalent V(1)Ti6Mn5V cuboctahedra, faces with three equivalent V(2)Ti6Mn4V2 cuboctahedra, faces with three equivalent Mn(2)Ti6Mn4V2 cuboctahedra, faces with six equivalent Mn(1)Ti6Mn2V4 cuboctahedra, and faces with six equivalent Mn(3)Ti6Mn4V2 cuboctahedra. In the second V site, V(2) is bonded to two Ti(2,2); four Ti(1,1); two equivalent V(1); and four equivalent Mn(1) atoms to form distorted VTi6Mn4V2 cuboctahedra that share corners with two equivalent Mn(2)Ti6Mn4V2 cuboctahedra, corners with four equivalent V(2)Ti6Mn4V2 cuboctahedra, corners with four equivalent V(1)Ti6Mn5V cuboctahedra, corners with eight equivalent Mn(3)Ti6Mn4V2 cuboctahedra, edges with two equivalent V(2)Ti6Mn4V2 cuboctahedra, edges with four equivalent Mn(2)Ti6Mn4V2 cuboctahedra, faces with four equivalent Mn(3)Ti6Mn4V2 cuboctahedra, faces with six equivalent V(1)Ti6Mn5V cuboctahedra, and faces with eight equivalent Mn(1)Ti6Mn2V4 cuboctahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two Ti(2,2); four Ti(1,1,1); two equivalent V(1); two equivalent V(2); and two equivalent Mn(1) atoms to form distorted MnTi6Mn2V4 cuboctahedra that share corners with four equivalent V(1)Ti6Mn5V cuboctahedra, corners with four equivalent Mn(1)Ti6Mn2V4 cuboctahedra, corners with four equivalent Mn(2)Ti6Mn4V2 cuboctahedra, corners with six equivalent Mn(3)Ti6Mn4V2 cuboctahedra, edges with two equivalent Mn(1)Ti6Mn2V4 cuboctahedra, edges with four equivalent Mn(3)Ti6Mn4V2 cuboctahedra, faces with two equivalent Mn(2)Ti6Mn4V2 cuboctahedra, faces with two equivalent Mn(3)Ti6Mn4V2 cuboctahedra, faces with four equivalent V(2)Ti6Mn4V2 cuboctahedra, faces with four equivalent Mn(1)Ti6Mn2V4 cuboctahedra, and faces with six equivalent V(1)Ti6Mn5V cuboctahedra. In the second Mn site, Mn(2) is bonded to two Ti(1,1); four Ti(2,2); two equivalent V(1); and four equivalent Mn(3) atoms to form distorted MnTi6Mn4V2 cuboctahedra that share corners with two equivalent V(2)Ti6Mn4V2 cuboctahedra, corners with four equivalent V(1)Ti6Mn5V cuboctahedra, corners with four equivalent Mn(2)Ti6Mn4V2 cuboctahedra, corners with eight equivalent Mn(1)Ti6Mn2V4 cuboctahedra, edges with two equivalent Mn(2)Ti6Mn4V2 cuboctahedra, edges with four equivalent V(2)Ti6Mn4V2 cuboctahedra, faces with four equivalent Mn(1)Ti6Mn2V4 cuboctahedra, faces with six equivalent V(1)Ti6Mn5V cuboctahedra, and faces with eight equivalent Mn(3)Ti6Mn4V2 cuboctahedra. In the third Mn site, Mn(3) is bonded to two Ti(1,1); four Ti(2,2,2); two equivalent V(1); two equivalent Mn(2); and two equivalent Mn(3) atoms to form distorted MnTi6Mn4V2 cuboctahedra that share corners with four equivalent V(2)Ti6Mn4V2 cuboctahedra, corners with four equivalent V(1)Ti6Mn5V cuboctahedra, corners with four equivalent Mn(3)Ti6Mn4V2 cuboctahedra, corners with six equivalent Mn(1)Ti6Mn2V4 cuboctahedra, edges with two equivalent Mn(3)Ti6Mn4V2 cuboctahedra, edges with four equivalent Mn(1)Ti6Mn2V4 cuboctahedra, faces with two equivalent V(2)Ti6Mn4V2 cuboctahedra, faces with two equivalent Mn(1)Ti6Mn2V4 cuboctahedra, faces with four equivalent Mn(2)Ti6Mn4V2 cuboctahedra, faces with four equivalent Mn(3)Ti6Mn4V2 cuboctahedra, and faces with six equivalent V(1)Ti6Mn5V cuboctahedra. is represented by the CIF card [CIF]
data_Ti4Mn5V3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.838
_cell_length_b   4.838
_cell_length_c   7.862
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.318
_symmetry_Int_Tables_number   1
_cell_volume   158.889
_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
  Ti  Ti0  1  0.334  0.666  0.309  1.0
  Ti  Ti1  1  0.666  0.334  0.184  1.0
  Ti  Ti2  1  0.666  0.334  0.816  1.0
  Ti  Ti3  1  0.334  0.666  0.691  1.0
  Mn  Mn4  1  0.340  0.174  0.500  1.0
  Mn  Mn5  1  0.826  0.660  0.500  1.0
  Mn  Mn6  1  0.174  0.826  0.000  1.0
  Mn  Mn7  1  0.651  0.825  0.000  1.0
  Mn  Mn8  1  0.175  0.349  0.000  1.0
  V  V9  1  0.003  0.997  0.241  1.0
  V  V10  1  0.003  0.997  0.759  1.0
  V  V11  1  0.827  0.173  0.500  1.0
[/CIF]
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The structure described by Ti4V3Mn5 crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1); three Ti(2,2); two equivalent V(2); three equivalent V(1); one Mn(2); two equivalent Mn(3); and four equivalent Mn(1) atoms. In the second Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), one V(2), three equivalent V(1), two equivalent Mn(1), two equivalent Mn(2), and four equivalent Mn(3) atoms. In the third Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2); three Ti(1,1); one V(2); three equivalent V(1); two equivalent Mn(1); two equivalent Mn(2); and four equivalent Mn(3) atoms. In the fourth Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), two equivalent V(2), three equivalent V(1), one Mn(2), two equivalent Mn(3), and four equivalent Mn(1) atoms. In the fifth Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), one V(2), three equivalent V(1), two equivalent Mn(1), two equivalent Mn(2), and four equivalent Mn(3) atoms. In the sixth Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), two equivalent V(2), three equivalent V(1), one Mn(2), two equivalent Mn(3), and four equivalent Mn(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent Ti(1); three Ti(2,2); one V(2); one Mn(2); two equivalent Mn(1); and two equivalent Mn(3) atoms to form distorted VTi6Mn5V cuboctahedra that share corners with two equivalent V(2)Ti6Mn4V2 cuboctahedra, corners with two equivalent Mn(2)Ti6Mn4V2 cuboctahedra, corners with four equivalent Mn(1)Ti6Mn2V4 cuboctahedra, corners with four equivalent Mn(3)Ti6Mn4V2 cuboctahedra, edges with six equivalent V(1)Ti6Mn5V cuboctahedra, faces with two equivalent V(1)Ti6Mn5V cuboctahedra, faces with three equivalent V(2)Ti6Mn4V2 cuboctahedra, faces with three equivalent Mn(2)Ti6Mn4V2 cuboctahedra, faces with six equivalent Mn(1)Ti6Mn2V4 cuboctahedra, and faces with six equivalent Mn(3)Ti6Mn4V2 cuboctahedra. In the second V site, V(2) is bonded to two Ti(2,2); four Ti(1,1); two equivalent V(1); and four equivalent Mn(1) atoms to form distorted VTi6Mn4V2 cuboctahedra that share corners with two equivalent Mn(2)Ti6Mn4V2 cuboctahedra, corners with four equivalent V(2)Ti6Mn4V2 cuboctahedra, corners with four equivalent V(1)Ti6Mn5V cuboctahedra, corners with eight equivalent Mn(3)Ti6Mn4V2 cuboctahedra, edges with two equivalent V(2)Ti6Mn4V2 cuboctahedra, edges with four equivalent Mn(2)Ti6Mn4V2 cuboctahedra, faces with four equivalent Mn(3)Ti6Mn4V2 cuboctahedra, faces with six equivalent V(1)Ti6Mn5V cuboctahedra, and faces with eight equivalent Mn(1)Ti6Mn2V4 cuboctahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two Ti(2,2); four Ti(1,1,1); two equivalent V(1); two equivalent V(2); and two equivalent Mn(1) atoms to form distorted MnTi6Mn2V4 cuboctahedra that share corners with four equivalent V(1)Ti6Mn5V cuboctahedra, corners with four equivalent Mn(1)Ti6Mn2V4 cuboctahedra, corners with four equivalent Mn(2)Ti6Mn4V2 cuboctahedra, corners with six equivalent Mn(3)Ti6Mn4V2 cuboctahedra, edges with two equivalent Mn(1)Ti6Mn2V4 cuboctahedra, edges with four equivalent Mn(3)Ti6Mn4V2 cuboctahedra, faces with two equivalent Mn(2)Ti6Mn4V2 cuboctahedra, faces with two equivalent Mn(3)Ti6Mn4V2 cuboctahedra, faces with four equivalent V(2)Ti6Mn4V2 cuboctahedra, faces with four equivalent Mn(1)Ti6Mn2V4 cuboctahedra, and faces with six equivalent V(1)Ti6Mn5V cuboctahedra. In the second Mn site, Mn(2) is bonded to two Ti(1,1); four Ti(2,2); two equivalent V(1); and four equivalent Mn(3) atoms to form distorted MnTi6Mn4V2 cuboctahedra that share corners with two equivalent V(2)Ti6Mn4V2 cuboctahedra, corners with four equivalent V(1)Ti6Mn5V cuboctahedra, corners with four equivalent Mn(2)Ti6Mn4V2 cuboctahedra, corners with eight equivalent Mn(1)Ti6Mn2V4 cuboctahedra, edges with two equivalent Mn(2)Ti6Mn4V2 cuboctahedra, edges with four equivalent V(2)Ti6Mn4V2 cuboctahedra, faces with four equivalent Mn(1)Ti6Mn2V4 cuboctahedra, faces with six equivalent V(1)Ti6Mn5V cuboctahedra, and faces with eight equivalent Mn(3)Ti6Mn4V2 cuboctahedra. In the third Mn site, Mn(3) is bonded to two Ti(1,1); four Ti(2,2,2); two equivalent V(1); two equivalent Mn(2); and two equivalent Mn(3) atoms to form distorted MnTi6Mn4V2 cuboctahedra that share corners with four equivalent V(2)Ti6Mn4V2 cuboctahedra, corners with four equivalent V(1)Ti6Mn5V cuboctahedra, corners with four equivalent Mn(3)Ti6Mn4V2 cuboctahedra, corners with six equivalent Mn(1)Ti6Mn2V4 cuboctahedra, edges with two equivalent Mn(3)Ti6Mn4V2 cuboctahedra, edges with four equivalent Mn(1)Ti6Mn2V4 cuboctahedra, faces with two equivalent V(2)Ti6Mn4V2 cuboctahedra, faces with two equivalent Mn(1)Ti6Mn2V4 cuboctahedra, faces with four equivalent Mn(2)Ti6Mn4V2 cuboctahedra, faces with four equivalent Mn(3)Ti6Mn4V2 cuboctahedra, and faces with six equivalent V(1)Ti6Mn5V cuboctahedra. is represented by the CIF card [CIF]
data_Ti4Mn5V3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.838
_cell_length_b   4.838
_cell_length_c   7.862
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.318
_symmetry_Int_Tables_number   1
_cell_volume   158.889
_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
  Ti  Ti0  1  0.334  0.666  0.309  1.0
  Ti  Ti1  1  0.666  0.334  0.184  1.0
  Ti  Ti2  1  0.666  0.334  0.816  1.0
  Ti  Ti3  1  0.334  0.666  0.691  1.0
  Mn  Mn4  1  0.340  0.174  0.500  1.0
  Mn  Mn5  1  0.826  0.660  0.500  1.0
  Mn  Mn6  1  0.174  0.826  0.000  1.0
  Mn  Mn7  1  0.651  0.825  0.000  1.0
  Mn  Mn8  1  0.175  0.349  0.000  1.0
  V  V9  1  0.003  0.997  0.241  1.0
  V  V10  1  0.003  0.997  0.759  1.0
  V  V11  1  0.827  0.173  0.500  1.0
[/CIF]
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