The compound described by TiCrMn is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), three equivalent Cr(1), four equivalent Cr(2), one Mn(3), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the second Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), two equivalent Cr(2), three equivalent Cr(1), one Mn(1), two equivalent Mn(3), and four equivalent Mn(2) atoms. In the third Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2); three Ti(1,1); two equivalent Cr(2); three equivalent Cr(1); one Mn(1); two equivalent Mn(3); and four equivalent Mn(2) atoms. In the fourth Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1); three Ti(2,2); three equivalent Cr(1); four equivalent Cr(2); one Mn(3); two equivalent Mn(1); and two equivalent Mn(2) atoms. In the fifth Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2); three Ti(1,1); two equivalent Cr(2); three equivalent Cr(1); one Mn(1); two equivalent Mn(3); and four equivalent Mn(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), two equivalent Cr(2), one Mn(1), one Mn(3), and two equivalent Mn(2) atoms to form distorted CrTi6Mn4Cr2 cuboctahedra that share corners with two equivalent Mn(1)Ti6Cr6 cuboctahedra, corners with two equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, corners with four equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, corners with four equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, edges with six equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, faces with two equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, faces with three equivalent Mn(1)Ti6Cr6 cuboctahedra, faces with three equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, faces with six equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, and faces with six equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra. In the second Cr site, Cr(2) is bonded to two Ti(2,2); four Ti(1,1); two equivalent Cr(1); two equivalent Cr(2); and two equivalent Mn(1) atoms to form distorted CrTi6Mn2Cr4 cuboctahedra that share corners with four equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, corners with four equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, corners with six equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, edges with two equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, edges with four equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, faces with two equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, faces with two equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, faces with four equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, faces with four equivalent Mn(1)Ti6Cr6 cuboctahedra, and faces with six equivalent Cr(1)Ti6Mn4Cr2 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); two equivalent Cr(1); and four equivalent Cr(2) atoms to form distorted MnTi6Cr6 cuboctahedra that share corners with two equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, corners with four equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(1)Ti6Cr6 cuboctahedra, corners with eight equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, edges with two equivalent Mn(1)Ti6Cr6 cuboctahedra, edges with four equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, faces with four equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, faces with six equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, and faces with eight equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Ti(1,1); four Ti(2,2,2); two equivalent Cr(1); two equivalent Mn(2); and two equivalent Mn(3) atoms to form distorted MnTi6Mn4Cr2 cuboctahedra that share corners with four equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(1)Ti6Cr6 cuboctahedra, corners with four equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, corners with six equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, edges with two equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, edges with four equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, faces with two equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, faces with two equivalent Mn(1)Ti6Cr6 cuboctahedra, faces with four equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, faces with four equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, and faces with six equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra. In the third Mn site, Mn(3) is bonded to two Ti(1,1); four Ti(2,2); two equivalent Cr(1); and four equivalent Mn(2) atoms to form distorted MnTi6Mn4Cr2 cuboctahedra that share corners with two equivalent Mn(1)Ti6Cr6 cuboctahedra, corners with four equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, corners with eight equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, edges with two equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, edges with four equivalent Mn(1)Ti6Cr6 cuboctahedra, faces with four equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, faces with six equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, and faces with eight equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiMnCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.057
_cell_length_b   5.057
_cell_length_c   7.532
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.713
_symmetry_Int_Tables_number   1
_cell_volume   165.583
_cell_formula_units_Z   4
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  0.333  0.667  0.190  1.0
  Ti  Ti1  1  0.666  0.334  0.312  1.0
  Ti  Ti2  1  0.666  0.334  0.688  1.0
  Ti  Ti3  1  0.333  0.667  0.810  1.0
  Mn  Mn4  1  0.831  0.169  1.000  1.0
  Mn  Mn5  1  0.169  0.340  0.500  1.0
  Mn  Mn6  1  0.660  0.831  0.500  1.0
  Mn  Mn7  1  0.170  0.830  0.500  1.0
  Cr  Cr8  1  0.000  1.000  0.247  1.0
  Cr  Cr9  1  0.000  1.000  0.753  1.0
  Cr  Cr10  1  0.827  0.656  1.000  1.0
  Cr  Cr11  1  0.344  0.173  1.000  1.0
[/CIF]
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The compound described by TiCrMn is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), three equivalent Cr(1), four equivalent Cr(2), one Mn(3), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the second Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), two equivalent Cr(2), three equivalent Cr(1), one Mn(1), two equivalent Mn(3), and four equivalent Mn(2) atoms. In the third Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2); three Ti(1,1); two equivalent Cr(2); three equivalent Cr(1); one Mn(1); two equivalent Mn(3); and four equivalent Mn(2) atoms. In the fourth Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1); three Ti(2,2); three equivalent Cr(1); four equivalent Cr(2); one Mn(3); two equivalent Mn(1); and two equivalent Mn(2) atoms. In the fifth Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2); three Ti(1,1); two equivalent Cr(2); three equivalent Cr(1); one Mn(1); two equivalent Mn(3); and four equivalent Mn(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), two equivalent Cr(2), one Mn(1), one Mn(3), and two equivalent Mn(2) atoms to form distorted CrTi6Mn4Cr2 cuboctahedra that share corners with two equivalent Mn(1)Ti6Cr6 cuboctahedra, corners with two equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, corners with four equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, corners with four equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, edges with six equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, faces with two equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, faces with three equivalent Mn(1)Ti6Cr6 cuboctahedra, faces with three equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, faces with six equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, and faces with six equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra. In the second Cr site, Cr(2) is bonded to two Ti(2,2); four Ti(1,1); two equivalent Cr(1); two equivalent Cr(2); and two equivalent Mn(1) atoms to form distorted CrTi6Mn2Cr4 cuboctahedra that share corners with four equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, corners with four equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, corners with six equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, edges with two equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, edges with four equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, faces with two equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, faces with two equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, faces with four equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, faces with four equivalent Mn(1)Ti6Cr6 cuboctahedra, and faces with six equivalent Cr(1)Ti6Mn4Cr2 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); two equivalent Cr(1); and four equivalent Cr(2) atoms to form distorted MnTi6Cr6 cuboctahedra that share corners with two equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, corners with four equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(1)Ti6Cr6 cuboctahedra, corners with eight equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, edges with two equivalent Mn(1)Ti6Cr6 cuboctahedra, edges with four equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, faces with four equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, faces with six equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, and faces with eight equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Ti(1,1); four Ti(2,2,2); two equivalent Cr(1); two equivalent Mn(2); and two equivalent Mn(3) atoms to form distorted MnTi6Mn4Cr2 cuboctahedra that share corners with four equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(1)Ti6Cr6 cuboctahedra, corners with four equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, corners with six equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, edges with two equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, edges with four equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, faces with two equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, faces with two equivalent Mn(1)Ti6Cr6 cuboctahedra, faces with four equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra, faces with four equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, and faces with six equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra. In the third Mn site, Mn(3) is bonded to two Ti(1,1); four Ti(2,2); two equivalent Cr(1); and four equivalent Mn(2) atoms to form distorted MnTi6Mn4Cr2 cuboctahedra that share corners with two equivalent Mn(1)Ti6Cr6 cuboctahedra, corners with four equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, corners with eight equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, edges with two equivalent Mn(3)Ti6Mn4Cr2 cuboctahedra, edges with four equivalent Mn(1)Ti6Cr6 cuboctahedra, faces with four equivalent Cr(2)Ti6Mn2Cr4 cuboctahedra, faces with six equivalent Cr(1)Ti6Mn4Cr2 cuboctahedra, and faces with eight equivalent Mn(2)Ti6Mn4Cr2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiMnCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.057
_cell_length_b   5.057
_cell_length_c   7.532
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.713
_symmetry_Int_Tables_number   1
_cell_volume   165.583
_cell_formula_units_Z   4
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  0.333  0.667  0.190  1.0
  Ti  Ti1  1  0.666  0.334  0.312  1.0
  Ti  Ti2  1  0.666  0.334  0.688  1.0
  Ti  Ti3  1  0.333  0.667  0.810  1.0
  Mn  Mn4  1  0.831  0.169  1.000  1.0
  Mn  Mn5  1  0.169  0.340  0.500  1.0
  Mn  Mn6  1  0.660  0.831  0.500  1.0
  Mn  Mn7  1  0.170  0.830  0.500  1.0
  Cr  Cr8  1  0.000  1.000  0.247  1.0
  Cr  Cr9  1  0.000  1.000  0.753  1.0
  Cr  Cr10  1  0.827  0.656  1.000  1.0
  Cr  Cr11  1  0.344  0.173  1.000  1.0
[/CIF]
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