The material described by TiAs2 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to one As(2), one As(4), two equivalent As(3), and four equivalent As(1) atoms. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to one As(3), two equivalent As(1), three equivalent As(2), and three equivalent As(4) atoms. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to two equivalent Ti(2) and four equivalent Ti(1) atoms. In the second As site, As(2) is bonded in a 4-coordinate geometry to one Ti(1), three equivalent Ti(2), two equivalent As(3), and two equivalent As(4) atoms. In the third As site, As(3) is bonded in a 6-coordinate geometry to one Ti(2), two equivalent Ti(1), one As(3), and two equivalent As(2) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to one Ti(1), three equivalent Ti(2), and two equivalent As(2) atoms. is represented by the CIF file [CIF]
data_TiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.492
_cell_length_b   8.941
_cell_length_c   13.241
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   413.441
_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  0.000  0.673  0.993  1.0
  Ti  Ti1  1  0.000  0.518  0.247  1.0
  Ti  Ti2  1  0.000  0.482  0.753  1.0
  Ti  Ti3  1  0.500  0.827  0.493  1.0
  Ti  Ti4  1  0.500  0.982  0.747  1.0
  Ti  Ti5  1  0.500  0.173  0.507  1.0
  Ti  Ti6  1  0.500  0.018  0.253  1.0
  Ti  Ti7  1  0.000  0.327  0.007  1.0
  As  As8  1  0.500  0.488  0.900  1.0
  As  As9  1  0.500  0.725  0.302  1.0
  As  As10  1  0.000  0.012  0.400  1.0
  As  As11  1  0.000  0.775  0.802  1.0
  As  As12  1  0.500  0.114  0.058  1.0
  As  As13  1  0.500  0.333  0.336  1.0
  As  As14  1  0.500  0.667  0.664  1.0
  As  As15  1  0.000  0.167  0.836  1.0
  As  As16  1  0.000  0.614  0.442  1.0
  As  As17  1  0.000  0.386  0.558  1.0
  As  As18  1  0.000  0.225  0.198  1.0
  As  As19  1  0.000  0.988  0.600  1.0
  As  As20  1  0.500  0.275  0.698  1.0
  As  As21  1  0.500  0.512  0.100  1.0
  As  As22  1  0.000  0.833  0.164  1.0
  As  As23  1  0.500  0.886  0.942  1.0
[/CIF]
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The material described by TiAs2 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to one As(2), one As(4), two equivalent As(3), and four equivalent As(1) atoms. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to one As(3), two equivalent As(1), three equivalent As(2), and three equivalent As(4) atoms. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to two equivalent Ti(2) and four equivalent Ti(1) atoms. In the second As site, As(2) is bonded in a 4-coordinate geometry to one Ti(1), three equivalent Ti(2), two equivalent As(3), and two equivalent As(4) atoms. In the third As site, As(3) is bonded in a 6-coordinate geometry to one Ti(2), two equivalent Ti(1), one As(3), and two equivalent As(2) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to one Ti(1), three equivalent Ti(2), and two equivalent As(2) atoms. is represented by the CIF file [CIF]
data_TiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.492
_cell_length_b   8.941
_cell_length_c   13.241
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   413.441
_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  0.000  0.673  0.993  1.0
  Ti  Ti1  1  0.000  0.518  0.247  1.0
  Ti  Ti2  1  0.000  0.482  0.753  1.0
  Ti  Ti3  1  0.500  0.827  0.493  1.0
  Ti  Ti4  1  0.500  0.982  0.747  1.0
  Ti  Ti5  1  0.500  0.173  0.507  1.0
  Ti  Ti6  1  0.500  0.018  0.253  1.0
  Ti  Ti7  1  0.000  0.327  0.007  1.0
  As  As8  1  0.500  0.488  0.900  1.0
  As  As9  1  0.500  0.725  0.302  1.0
  As  As10  1  0.000  0.012  0.400  1.0
  As  As11  1  0.000  0.775  0.802  1.0
  As  As12  1  0.500  0.114  0.058  1.0
  As  As13  1  0.500  0.333  0.336  1.0
  As  As14  1  0.500  0.667  0.664  1.0
  As  As15  1  0.000  0.167  0.836  1.0
  As  As16  1  0.000  0.614  0.442  1.0
  As  As17  1  0.000  0.386  0.558  1.0
  As  As18  1  0.000  0.225  0.198  1.0
  As  As19  1  0.000  0.988  0.600  1.0
  As  As20  1  0.500  0.275  0.698  1.0
  As  As21  1  0.500  0.512  0.100  1.0
  As  As22  1  0.000  0.833  0.164  1.0
  As  As23  1  0.500  0.886  0.942  1.0
[/CIF]
.