The structure described by TiAs2 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one As(1), one As(3), two equivalent As(4), and three equivalent As(2) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one As(3), two equivalent As(4), and four equivalent As(1) atoms. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to one Ti(1) and four equivalent Ti(2) atoms. In the second As site, As(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms. In the third As site, As(3) is bonded in a 2-coordinate geometry to one Ti(1) and one Ti(2) atom. In the fourth As site, As(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_TiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.536
_cell_length_b   8.575
_cell_length_c   15.357
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   465.627
_cell_formula_units_Z   8
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  0.416  0.284  1.0
  Ti  Ti1  1  0.000  0.658  0.018  1.0
  Ti  Ti2  1  0.500  0.584  0.716  1.0
  Ti  Ti3  1  0.500  0.842  0.518  1.0
  Ti  Ti4  1  0.000  0.084  0.784  1.0
  Ti  Ti5  1  0.500  0.158  0.482  1.0
  Ti  Ti6  1  0.000  0.916  0.216  1.0
  Ti  Ti7  1  0.000  0.342  0.982  1.0
  As  As8  1  0.500  0.537  0.900  1.0
  As  As9  1  0.500  0.718  0.267  1.0
  As  As10  1  0.000  0.963  0.400  1.0
  As  As11  1  0.000  0.782  0.767  1.0
  As  As12  1  0.000  0.102  0.081  1.0
  As  As13  1  0.000  0.328  0.399  1.0
  As  As14  1  0.000  0.672  0.601  1.0
  As  As15  1  0.500  0.172  0.899  1.0
  As  As16  1  0.500  0.602  0.419  1.0
  As  As17  1  0.500  0.398  0.581  1.0
  As  As18  1  0.000  0.218  0.233  1.0
  As  As19  1  0.000  0.037  0.600  1.0
  As  As20  1  0.500  0.282  0.733  1.0
  As  As21  1  0.500  0.463  0.100  1.0
  As  As22  1  0.500  0.828  0.101  1.0
  As  As23  1  0.000  0.898  0.919  1.0
[/CIF]
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The structure described by TiAs2 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one As(1), one As(3), two equivalent As(4), and three equivalent As(2) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one As(3), two equivalent As(4), and four equivalent As(1) atoms. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to one Ti(1) and four equivalent Ti(2) atoms. In the second As site, As(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms. In the third As site, As(3) is bonded in a 2-coordinate geometry to one Ti(1) and one Ti(2) atom. In the fourth As site, As(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_TiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.536
_cell_length_b   8.575
_cell_length_c   15.357
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   465.627
_cell_formula_units_Z   8
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  0.416  0.284  1.0
  Ti  Ti1  1  0.000  0.658  0.018  1.0
  Ti  Ti2  1  0.500  0.584  0.716  1.0
  Ti  Ti3  1  0.500  0.842  0.518  1.0
  Ti  Ti4  1  0.000  0.084  0.784  1.0
  Ti  Ti5  1  0.500  0.158  0.482  1.0
  Ti  Ti6  1  0.000  0.916  0.216  1.0
  Ti  Ti7  1  0.000  0.342  0.982  1.0
  As  As8  1  0.500  0.537  0.900  1.0
  As  As9  1  0.500  0.718  0.267  1.0
  As  As10  1  0.000  0.963  0.400  1.0
  As  As11  1  0.000  0.782  0.767  1.0
  As  As12  1  0.000  0.102  0.081  1.0
  As  As13  1  0.000  0.328  0.399  1.0
  As  As14  1  0.000  0.672  0.601  1.0
  As  As15  1  0.500  0.172  0.899  1.0
  As  As16  1  0.500  0.602  0.419  1.0
  As  As17  1  0.500  0.398  0.581  1.0
  As  As18  1  0.000  0.218  0.233  1.0
  As  As19  1  0.000  0.037  0.600  1.0
  As  As20  1  0.500  0.282  0.733  1.0
  As  As21  1  0.500  0.463  0.100  1.0
  As  As22  1  0.500  0.828  0.101  1.0
  As  As23  1  0.000  0.898  0.919  1.0
[/CIF]
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