The compound described by TiMnSn4 is Khatyrkite-derived structured and crystallizes in the hexagonal P6_222 space group. Ti(1) is bonded in a 10-coordinate geometry to two equivalent Mn(1), four equivalent Sn(1), and four equivalent Sn(2) atoms. Mn(1) is bonded in a 10-coordinate geometry to two equivalent Ti(1), four equivalent Sn(1), and four equivalent Sn(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Mn(1) atoms. In the second Sn site, Sn(1) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_TiMnSn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.528
_cell_length_b   5.528
_cell_length_c   14.011
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   370.814
_cell_formula_units_Z   3
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  0.500  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.500  0.167  1.0
  Ti  Ti2  1  0.500  0.500  0.833  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Mn  Mn4  1  0.000  0.000  0.167  1.0
  Mn  Mn5  1  0.000  0.000  0.833  1.0
  Sn  Sn6  1  0.165  0.330  0.000  1.0
  Sn  Sn7  1  0.670  0.835  0.667  1.0
  Sn  Sn8  1  0.835  0.670  0.000  1.0
  Sn  Sn9  1  0.330  0.165  0.667  1.0
  Sn  Sn10  1  0.165  0.835  0.333  1.0
  Sn  Sn11  1  0.835  0.165  0.333  1.0
  Sn  Sn12  1  0.500  0.000  0.888  1.0
  Sn  Sn13  1  0.000  0.500  0.555  1.0
  Sn  Sn14  1  0.000  0.500  0.778  1.0
  Sn  Sn15  1  0.500  0.500  0.222  1.0
  Sn  Sn16  1  0.500  0.000  0.112  1.0
  Sn  Sn17  1  0.500  0.500  0.445  1.0
[/CIF]
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The compound described by TiMnSn4 is Khatyrkite-derived structured and crystallizes in the hexagonal P6_222 space group. Ti(1) is bonded in a 10-coordinate geometry to two equivalent Mn(1), four equivalent Sn(1), and four equivalent Sn(2) atoms. Mn(1) is bonded in a 10-coordinate geometry to two equivalent Ti(1), four equivalent Sn(1), and four equivalent Sn(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Mn(1) atoms. In the second Sn site, Sn(1) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_TiMnSn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.528
_cell_length_b   5.528
_cell_length_c   14.011
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   370.814
_cell_formula_units_Z   3
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  0.500  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.500  0.167  1.0
  Ti  Ti2  1  0.500  0.500  0.833  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Mn  Mn4  1  0.000  0.000  0.167  1.0
  Mn  Mn5  1  0.000  0.000  0.833  1.0
  Sn  Sn6  1  0.165  0.330  0.000  1.0
  Sn  Sn7  1  0.670  0.835  0.667  1.0
  Sn  Sn8  1  0.835  0.670  0.000  1.0
  Sn  Sn9  1  0.330  0.165  0.667  1.0
  Sn  Sn10  1  0.165  0.835  0.333  1.0
  Sn  Sn11  1  0.835  0.165  0.333  1.0
  Sn  Sn12  1  0.500  0.000  0.888  1.0
  Sn  Sn13  1  0.000  0.500  0.555  1.0
  Sn  Sn14  1  0.000  0.500  0.778  1.0
  Sn  Sn15  1  0.500  0.500  0.222  1.0
  Sn  Sn16  1  0.500  0.000  0.112  1.0
  Sn  Sn17  1  0.500  0.500  0.445  1.0
[/CIF]
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