The crystal structure described by Ti5As3 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to two equivalent As(1) and three equivalent As(2) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent As(1) and four equivalent As(2) atoms. In the third Ti site, Ti(3) is bonded to one As(1) and four equivalent As(2) atoms to form distorted edge-sharing TiAs5 square pyramids. In the fourth Ti site, Ti(4) is bonded in a 5-coordinate geometry to one As(1) and four equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to one Ti(3), one Ti(4), two equivalent Ti(2), and four equivalent Ti(1) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to two equivalent Ti(2), two equivalent Ti(3), two equivalent Ti(4), and three equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti5As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.745
_cell_length_b   7.736
_cell_length_c   9.821
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   512.458
_cell_formula_units_Z   4
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  0.699  0.948  0.439  1.0
  Ti  Ti1  1  0.801  0.552  0.939  1.0
  Ti  Ti2  1  0.301  0.448  0.561  1.0
  Ti  Ti3  1  0.199  0.052  0.061  1.0
  Ti  Ti4  1  0.301  0.052  0.561  1.0
  Ti  Ti5  1  0.199  0.448  0.061  1.0
  Ti  Ti6  1  0.699  0.552  0.439  1.0
  Ti  Ti7  1  0.801  0.948  0.939  1.0
  Ti  Ti8  1  0.331  0.750  0.269  1.0
  Ti  Ti9  1  0.169  0.750  0.769  1.0
  Ti  Ti10  1  0.669  0.250  0.731  1.0
  Ti  Ti11  1  0.831  0.250  0.231  1.0
  Ti  Ti12  1  0.029  0.750  0.498  1.0
  Ti  Ti13  1  0.471  0.750  0.998  1.0
  Ti  Ti14  1  0.971  0.250  0.502  1.0
  Ti  Ti15  1  0.529  0.250  0.002  1.0
  Ti  Ti16  1  0.842  0.750  0.210  1.0
  Ti  Ti17  1  0.658  0.750  0.709  1.0
  Ti  Ti18  1  0.158  0.250  0.790  1.0
  Ti  Ti19  1  0.342  0.250  0.291  1.0
  As  As20  1  0.084  0.750  0.019  1.0
  As  As21  1  0.416  0.750  0.519  1.0
  As  As22  1  0.916  0.250  0.981  1.0
  As  As23  1  0.584  0.250  0.481  1.0
  As  As24  1  0.572  0.990  0.175  1.0
  As  As25  1  0.928  0.510  0.675  1.0
  As  As26  1  0.428  0.490  0.825  1.0
  As  As27  1  0.072  0.010  0.325  1.0
  As  As28  1  0.428  0.010  0.825  1.0
  As  As29  1  0.072  0.490  0.325  1.0
  As  As30  1  0.572  0.510  0.175  1.0
  As  As31  1  0.928  0.990  0.675  1.0
[/CIF]
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The crystal structure described by Ti5As3 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to two equivalent As(1) and three equivalent As(2) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent As(1) and four equivalent As(2) atoms. In the third Ti site, Ti(3) is bonded to one As(1) and four equivalent As(2) atoms to form distorted edge-sharing TiAs5 square pyramids. In the fourth Ti site, Ti(4) is bonded in a 5-coordinate geometry to one As(1) and four equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to one Ti(3), one Ti(4), two equivalent Ti(2), and four equivalent Ti(1) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to two equivalent Ti(2), two equivalent Ti(3), two equivalent Ti(4), and three equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti5As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.745
_cell_length_b   7.736
_cell_length_c   9.821
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   512.458
_cell_formula_units_Z   4
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  0.699  0.948  0.439  1.0
  Ti  Ti1  1  0.801  0.552  0.939  1.0
  Ti  Ti2  1  0.301  0.448  0.561  1.0
  Ti  Ti3  1  0.199  0.052  0.061  1.0
  Ti  Ti4  1  0.301  0.052  0.561  1.0
  Ti  Ti5  1  0.199  0.448  0.061  1.0
  Ti  Ti6  1  0.699  0.552  0.439  1.0
  Ti  Ti7  1  0.801  0.948  0.939  1.0
  Ti  Ti8  1  0.331  0.750  0.269  1.0
  Ti  Ti9  1  0.169  0.750  0.769  1.0
  Ti  Ti10  1  0.669  0.250  0.731  1.0
  Ti  Ti11  1  0.831  0.250  0.231  1.0
  Ti  Ti12  1  0.029  0.750  0.498  1.0
  Ti  Ti13  1  0.471  0.750  0.998  1.0
  Ti  Ti14  1  0.971  0.250  0.502  1.0
  Ti  Ti15  1  0.529  0.250  0.002  1.0
  Ti  Ti16  1  0.842  0.750  0.210  1.0
  Ti  Ti17  1  0.658  0.750  0.709  1.0
  Ti  Ti18  1  0.158  0.250  0.790  1.0
  Ti  Ti19  1  0.342  0.250  0.291  1.0
  As  As20  1  0.084  0.750  0.019  1.0
  As  As21  1  0.416  0.750  0.519  1.0
  As  As22  1  0.916  0.250  0.981  1.0
  As  As23  1  0.584  0.250  0.481  1.0
  As  As24  1  0.572  0.990  0.175  1.0
  As  As25  1  0.928  0.510  0.675  1.0
  As  As26  1  0.428  0.490  0.825  1.0
  As  As27  1  0.072  0.010  0.325  1.0
  As  As28  1  0.428  0.010  0.825  1.0
  As  As29  1  0.072  0.490  0.325  1.0
  As  As30  1  0.572  0.510  0.175  1.0
  As  As31  1  0.928  0.990  0.675  1.0
[/CIF]
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