The material structure described by TiMn2P12 crystallizes in the monoclinic C2/c space group. Ti(1) is bonded in a 8-coordinate geometry to two equivalent P(2), two equivalent P(3), two equivalent P(4), and two equivalent P(5) atoms. Mn(1) is bonded to one P(1), one P(3), one P(4), one P(5), and two equivalent P(6) atoms to form MnP6 octahedra that share  a cornercorner with one P(4)TiMnP2 tetrahedra, corners with four equivalent P(2)TiP3 tetrahedra, and  an edgeedge with one Mn(1)P6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one Mn(1), one P(1), one P(3), and one P(5) atom. In the second P site, P(2) is bonded to one Ti(1), one P(4), one P(5), and one P(6) atom to form distorted PTiP3 tetrahedra that share corners with four equivalent Mn(1)P6 octahedra,  a cornercorner with one P(2)TiP3 tetrahedra, and corners with three equivalent P(4)TiMnP2 tetrahedra. The corner-sharing octahedral tilt angles range from 54-72°. In the third P site, P(3) is bonded in a 4-coordinate geometry to one Ti(1), one Mn(1), one P(1), and one P(6) atom. In the fourth P site, P(4) is bonded to one Ti(1), one Mn(1), one P(2), and one P(4) atom to form distorted PTiMnP2 tetrahedra that share  a cornercorner with one Mn(1)P6 octahedra,  a cornercorner with one P(4)TiMnP2 tetrahedra, and corners with three equivalent P(2)TiP3 tetrahedra. The corner-sharing octahedral tilt angles are 67°. In the fifth P site, P(5) is bonded in a 4-coordinate geometry to one Ti(1), one Mn(1), one P(1), and one P(2) atom. In the sixth P site, P(6) is bonded in a 4-coordinate geometry to two equivalent Mn(1), one P(2), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti(MnP6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.533
_cell_length_b   8.533
_cell_length_c   10.651
_cell_angle_alpha   66.395
_cell_angle_beta   66.395
_cell_angle_gamma   39.739
_symmetry_Int_Tables_number   1
_cell_volume   448.632
_cell_formula_units_Z   2
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  0.696  0.304  0.750  1.0
  Ti  Ti1  1  0.304  0.696  0.250  1.0
  Mn  Mn2  1  0.628  0.007  0.546  1.0
  Mn  Mn3  1  0.993  0.372  0.954  1.0
  Mn  Mn4  1  0.007  0.628  0.046  1.0
  Mn  Mn5  1  0.372  0.993  0.454  1.0
  P  P6  1  0.595  0.952  0.075  1.0
  P  P7  1  0.048  0.405  0.425  1.0
  P  P8  1  0.405  0.048  0.925  1.0
  P  P9  1  0.952  0.595  0.575  1.0
  P  P10  1  0.585  0.291  0.167  1.0
  P  P11  1  0.709  0.415  0.333  1.0
  P  P12  1  0.980  0.332  0.757  1.0
  P  P13  1  0.668  0.020  0.743  1.0
  P  P14  1  0.020  0.668  0.243  1.0
  P  P15  1  0.332  0.980  0.257  1.0
  P  P16  1  0.016  0.918  0.928  1.0
  P  P17  1  0.082  0.984  0.572  1.0
  P  P18  1  0.984  0.082  0.072  1.0
  P  P19  1  0.918  0.016  0.428  1.0
  P  P20  1  0.334  0.432  0.506  1.0
  P  P21  1  0.568  0.666  0.994  1.0
  P  P22  1  0.666  0.568  0.494  1.0
  P  P23  1  0.432  0.334  0.006  1.0
  P  P24  1  0.995  0.649  0.835  1.0
  P  P25  1  0.351  0.005  0.665  1.0
  P  P26  1  0.005  0.351  0.165  1.0
  P  P27  1  0.649  0.995  0.335  1.0
  P  P28  1  0.291  0.585  0.667  1.0
  P  P29  1  0.415  0.709  0.833  1.0
[/CIF]
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The material structure described by TiMn2P12 crystallizes in the monoclinic C2/c space group. Ti(1) is bonded in a 8-coordinate geometry to two equivalent P(2), two equivalent P(3), two equivalent P(4), and two equivalent P(5) atoms. Mn(1) is bonded to one P(1), one P(3), one P(4), one P(5), and two equivalent P(6) atoms to form MnP6 octahedra that share  a cornercorner with one P(4)TiMnP2 tetrahedra, corners with four equivalent P(2)TiP3 tetrahedra, and  an edgeedge with one Mn(1)P6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one Mn(1), one P(1), one P(3), and one P(5) atom. In the second P site, P(2) is bonded to one Ti(1), one P(4), one P(5), and one P(6) atom to form distorted PTiP3 tetrahedra that share corners with four equivalent Mn(1)P6 octahedra,  a cornercorner with one P(2)TiP3 tetrahedra, and corners with three equivalent P(4)TiMnP2 tetrahedra. The corner-sharing octahedral tilt angles range from 54-72°. In the third P site, P(3) is bonded in a 4-coordinate geometry to one Ti(1), one Mn(1), one P(1), and one P(6) atom. In the fourth P site, P(4) is bonded to one Ti(1), one Mn(1), one P(2), and one P(4) atom to form distorted PTiMnP2 tetrahedra that share  a cornercorner with one Mn(1)P6 octahedra,  a cornercorner with one P(4)TiMnP2 tetrahedra, and corners with three equivalent P(2)TiP3 tetrahedra. The corner-sharing octahedral tilt angles are 67°. In the fifth P site, P(5) is bonded in a 4-coordinate geometry to one Ti(1), one Mn(1), one P(1), and one P(2) atom. In the sixth P site, P(6) is bonded in a 4-coordinate geometry to two equivalent Mn(1), one P(2), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti(MnP6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.533
_cell_length_b   8.533
_cell_length_c   10.651
_cell_angle_alpha   66.395
_cell_angle_beta   66.395
_cell_angle_gamma   39.739
_symmetry_Int_Tables_number   1
_cell_volume   448.632
_cell_formula_units_Z   2
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  0.696  0.304  0.750  1.0
  Ti  Ti1  1  0.304  0.696  0.250  1.0
  Mn  Mn2  1  0.628  0.007  0.546  1.0
  Mn  Mn3  1  0.993  0.372  0.954  1.0
  Mn  Mn4  1  0.007  0.628  0.046  1.0
  Mn  Mn5  1  0.372  0.993  0.454  1.0
  P  P6  1  0.595  0.952  0.075  1.0
  P  P7  1  0.048  0.405  0.425  1.0
  P  P8  1  0.405  0.048  0.925  1.0
  P  P9  1  0.952  0.595  0.575  1.0
  P  P10  1  0.585  0.291  0.167  1.0
  P  P11  1  0.709  0.415  0.333  1.0
  P  P12  1  0.980  0.332  0.757  1.0
  P  P13  1  0.668  0.020  0.743  1.0
  P  P14  1  0.020  0.668  0.243  1.0
  P  P15  1  0.332  0.980  0.257  1.0
  P  P16  1  0.016  0.918  0.928  1.0
  P  P17  1  0.082  0.984  0.572  1.0
  P  P18  1  0.984  0.082  0.072  1.0
  P  P19  1  0.918  0.016  0.428  1.0
  P  P20  1  0.334  0.432  0.506  1.0
  P  P21  1  0.568  0.666  0.994  1.0
  P  P22  1  0.666  0.568  0.494  1.0
  P  P23  1  0.432  0.334  0.006  1.0
  P  P24  1  0.995  0.649  0.835  1.0
  P  P25  1  0.351  0.005  0.665  1.0
  P  P26  1  0.005  0.351  0.165  1.0
  P  P27  1  0.649  0.995  0.335  1.0
  P  P28  1  0.291  0.585  0.667  1.0
  P  P29  1  0.415  0.709  0.833  1.0
[/CIF]
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