The compound described by TiMnAs crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one As(2) and four equivalent As(1) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one As(2) and four equivalent As(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent As(1) and two equivalent As(2) atoms to form a mixture of distorted edge and corner-sharing MnAs4 tetrahedra. In the second Mn site, Mn(2) is bonded to two equivalent As(1) and two equivalent As(2) atoms to form a mixture of distorted edge and corner-sharing MnAs4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to two equivalent Ti(2), four equivalent Ti(1), one Mn(2), and two equivalent Mn(1) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to one Ti(2), two equivalent Ti(1), two equivalent Mn(2), and four equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiMnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.524
_cell_length_b   6.522
_cell_length_c   3.666
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.972
_symmetry_Int_Tables_number   1
_cell_volume   135.112
_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  0.581  1.000  0.000  1.0
  Ti  Ti1  1  1.000  0.582  0.000  1.0
  Ti  Ti2  1  0.419  0.419  0.000  1.0
  Mn  Mn3  1  0.253  0.001  0.500  1.0
  Mn  Mn4  1  0.001  0.252  0.500  1.0
  Mn  Mn5  1  0.746  0.747  0.500  1.0
  As  As6  1  0.332  0.667  0.500  1.0
  As  As7  1  0.668  0.333  0.500  1.0
  As  As8  1  0.999  0.999  0.000  1.0
[/CIF]
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The compound described by TiMnAs crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one As(2) and four equivalent As(1) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one As(2) and four equivalent As(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent As(1) and two equivalent As(2) atoms to form a mixture of distorted edge and corner-sharing MnAs4 tetrahedra. In the second Mn site, Mn(2) is bonded to two equivalent As(1) and two equivalent As(2) atoms to form a mixture of distorted edge and corner-sharing MnAs4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to two equivalent Ti(2), four equivalent Ti(1), one Mn(2), and two equivalent Mn(1) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to one Ti(2), two equivalent Ti(1), two equivalent Mn(2), and four equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiMnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.524
_cell_length_b   6.522
_cell_length_c   3.666
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.972
_symmetry_Int_Tables_number   1
_cell_volume   135.112
_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  0.581  1.000  0.000  1.0
  Ti  Ti1  1  1.000  0.582  0.000  1.0
  Ti  Ti2  1  0.419  0.419  0.000  1.0
  Mn  Mn3  1  0.253  0.001  0.500  1.0
  Mn  Mn4  1  0.001  0.252  0.500  1.0
  Mn  Mn5  1  0.746  0.747  0.500  1.0
  As  As6  1  0.332  0.667  0.500  1.0
  As  As7  1  0.668  0.333  0.500  1.0
  As  As8  1  0.999  0.999  0.000  1.0
[/CIF]
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