The crystal structure described by TiCr2P3 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one P(2), one P(4), two equivalent P(10), and two equivalent P(7) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one P(3), one P(5), two equivalent P(11), and two equivalent P(8) atoms. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one P(1), one P(6), two equivalent P(12), and two equivalent P(9) atoms. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to one P(2), one P(4), two equivalent P(10), and two equivalent P(7) atoms. There are eight inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one P(3), one P(5), two equivalent P(11), and two equivalent P(8) atoms. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to one P(1), one P(6), two equivalent P(12), and two equivalent P(9) atoms. In the third Cr site, Cr(3) is bonded in a 6-coordinate geometry to one P(10), one P(9), two equivalent P(1), and two equivalent P(4) atoms. In the fourth Cr site, Cr(4) is bonded in a 6-coordinate geometry to one P(11), one P(7), two equivalent P(2), and two equivalent P(5) atoms. In the fifth Cr site, Cr(5) is bonded in a 6-coordinate geometry to one P(12), one P(8), two equivalent P(3), and two equivalent P(6) atoms. In the sixth Cr site, Cr(6) is bonded to one P(10), one P(9), two equivalent P(1), and two equivalent P(4) atoms to form distorted edge-sharing CrP6 octahedra. In the seventh Cr site, Cr(7) is bonded in a 6-coordinate geometry to one P(11), one P(7), two equivalent P(2), and two equivalent P(5) atoms. In the eighth Cr site, Cr(8) is bonded in a 6-coordinate geometry to one P(12), one P(8), two equivalent P(3), and two equivalent P(6) atoms. There are twelve inequivalent P sites. In the first P site, P(1) is bonded in a 6-coordinate geometry to one Ti(3), one Cr(2), two equivalent Cr(3), and two equivalent Cr(6) atoms. In the second P site, P(2) is bonded in a 6-coordinate geometry to one Ti(1), one Ti(4), two equivalent Cr(4), and two equivalent Cr(7) atoms. In the third P site, P(3) is bonded in a 6-coordinate geometry to one Ti(2), one Cr(1), two equivalent Cr(5), and two equivalent Cr(8) atoms. In the fourth P site, P(4) is bonded in a 6-coordinate geometry to one Ti(1), one Ti(4), two equivalent Cr(3), and two equivalent Cr(6) atoms. In the fifth P site, P(5) is bonded in a 6-coordinate geometry to one Ti(2), one Cr(1), two equivalent Cr(4), and two equivalent Cr(7) atoms. In the sixth P site, P(6) is bonded in a 6-coordinate geometry to one Ti(3), one Cr(2), two equivalent Cr(5), and two equivalent Cr(8) atoms. In the seventh P site, P(7) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(4), one Cr(4), and one Cr(7) atom. In the eighth P site, P(8) is bonded in a 6-coordinate geometry to two equivalent Ti(2), one Cr(5), one Cr(8), and two equivalent Cr(1) atoms. In the ninth P site, P(9) is bonded in a 6-coordinate geometry to two equivalent Ti(3), one Cr(3), one Cr(6), and two equivalent Cr(2) atoms. In the tenth P site, P(10) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(4), one Cr(3), and one Cr(6) atom. In the eleventh P site, P(11) is bonded in a 6-coordinate geometry to two equivalent Ti(2), one Cr(4), one Cr(7), and two equivalent Cr(1) atoms. In the twelfth P site, P(12) is bonded in a 6-coordinate geometry to two equivalent Ti(3), one Cr(5), one Cr(8), and two equivalent Cr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiCr2P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.123
_cell_length_b   5.523
_cell_length_c   18.358
_cell_angle_alpha   89.784
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.617
_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  0.750  0.495  0.230  1.0
  Ti  Ti1  1  0.750  0.491  0.566  1.0
  Ti  Ti2  1  0.750  0.491  0.897  1.0
  Ti  Ti3  1  0.750  0.995  0.270  1.0
  Cr  Cr4  1  0.750  0.002  0.604  1.0
  Cr  Cr5  1  0.750  0.003  0.934  1.0
  Cr  Cr6  1  0.250  0.511  0.097  1.0
  Cr  Cr7  1  0.250  0.505  0.441  1.0
  Cr  Cr8  1  0.250  0.507  0.770  1.0
  Cr  Cr9  1  0.250  0.009  0.061  1.0
  Cr  Cr10  1  0.250  0.007  0.400  1.0
  Cr  Cr11  1  0.250  0.009  0.731  1.0
  P  P12  1  0.750  0.295  0.024  1.0
  P  P13  1  0.750  0.307  0.363  1.0
  P  P14  1  0.750  0.298  0.694  1.0
  P  P15  1  0.750  0.802  0.137  1.0
  P  P16  1  0.750  0.814  0.478  1.0
  P  P17  1  0.750  0.811  0.808  1.0
  P  P18  1  0.250  0.686  0.321  1.0
  P  P19  1  0.250  0.710  0.647  1.0
  P  P20  1  0.250  0.713  0.977  1.0
  P  P21  1  0.250  0.192  0.180  1.0
  P  P22  1  0.250  0.172  0.519  1.0
  P  P23  1  0.250  0.175  0.850  1.0
[/CIF]
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The crystal structure described by TiCr2P3 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one P(2), one P(4), two equivalent P(10), and two equivalent P(7) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one P(3), one P(5), two equivalent P(11), and two equivalent P(8) atoms. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one P(1), one P(6), two equivalent P(12), and two equivalent P(9) atoms. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to one P(2), one P(4), two equivalent P(10), and two equivalent P(7) atoms. There are eight inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one P(3), one P(5), two equivalent P(11), and two equivalent P(8) atoms. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to one P(1), one P(6), two equivalent P(12), and two equivalent P(9) atoms. In the third Cr site, Cr(3) is bonded in a 6-coordinate geometry to one P(10), one P(9), two equivalent P(1), and two equivalent P(4) atoms. In the fourth Cr site, Cr(4) is bonded in a 6-coordinate geometry to one P(11), one P(7), two equivalent P(2), and two equivalent P(5) atoms. In the fifth Cr site, Cr(5) is bonded in a 6-coordinate geometry to one P(12), one P(8), two equivalent P(3), and two equivalent P(6) atoms. In the sixth Cr site, Cr(6) is bonded to one P(10), one P(9), two equivalent P(1), and two equivalent P(4) atoms to form distorted edge-sharing CrP6 octahedra. In the seventh Cr site, Cr(7) is bonded in a 6-coordinate geometry to one P(11), one P(7), two equivalent P(2), and two equivalent P(5) atoms. In the eighth Cr site, Cr(8) is bonded in a 6-coordinate geometry to one P(12), one P(8), two equivalent P(3), and two equivalent P(6) atoms. There are twelve inequivalent P sites. In the first P site, P(1) is bonded in a 6-coordinate geometry to one Ti(3), one Cr(2), two equivalent Cr(3), and two equivalent Cr(6) atoms. In the second P site, P(2) is bonded in a 6-coordinate geometry to one Ti(1), one Ti(4), two equivalent Cr(4), and two equivalent Cr(7) atoms. In the third P site, P(3) is bonded in a 6-coordinate geometry to one Ti(2), one Cr(1), two equivalent Cr(5), and two equivalent Cr(8) atoms. In the fourth P site, P(4) is bonded in a 6-coordinate geometry to one Ti(1), one Ti(4), two equivalent Cr(3), and two equivalent Cr(6) atoms. In the fifth P site, P(5) is bonded in a 6-coordinate geometry to one Ti(2), one Cr(1), two equivalent Cr(4), and two equivalent Cr(7) atoms. In the sixth P site, P(6) is bonded in a 6-coordinate geometry to one Ti(3), one Cr(2), two equivalent Cr(5), and two equivalent Cr(8) atoms. In the seventh P site, P(7) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(4), one Cr(4), and one Cr(7) atom. In the eighth P site, P(8) is bonded in a 6-coordinate geometry to two equivalent Ti(2), one Cr(5), one Cr(8), and two equivalent Cr(1) atoms. In the ninth P site, P(9) is bonded in a 6-coordinate geometry to two equivalent Ti(3), one Cr(3), one Cr(6), and two equivalent Cr(2) atoms. In the tenth P site, P(10) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(4), one Cr(3), and one Cr(6) atom. In the eleventh P site, P(11) is bonded in a 6-coordinate geometry to two equivalent Ti(2), one Cr(4), one Cr(7), and two equivalent Cr(1) atoms. In the twelfth P site, P(12) is bonded in a 6-coordinate geometry to two equivalent Ti(3), one Cr(5), one Cr(8), and two equivalent Cr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiCr2P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.123
_cell_length_b   5.523
_cell_length_c   18.358
_cell_angle_alpha   89.784
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.617
_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  0.750  0.495  0.230  1.0
  Ti  Ti1  1  0.750  0.491  0.566  1.0
  Ti  Ti2  1  0.750  0.491  0.897  1.0
  Ti  Ti3  1  0.750  0.995  0.270  1.0
  Cr  Cr4  1  0.750  0.002  0.604  1.0
  Cr  Cr5  1  0.750  0.003  0.934  1.0
  Cr  Cr6  1  0.250  0.511  0.097  1.0
  Cr  Cr7  1  0.250  0.505  0.441  1.0
  Cr  Cr8  1  0.250  0.507  0.770  1.0
  Cr  Cr9  1  0.250  0.009  0.061  1.0
  Cr  Cr10  1  0.250  0.007  0.400  1.0
  Cr  Cr11  1  0.250  0.009  0.731  1.0
  P  P12  1  0.750  0.295  0.024  1.0
  P  P13  1  0.750  0.307  0.363  1.0
  P  P14  1  0.750  0.298  0.694  1.0
  P  P15  1  0.750  0.802  0.137  1.0
  P  P16  1  0.750  0.814  0.478  1.0
  P  P17  1  0.750  0.811  0.808  1.0
  P  P18  1  0.250  0.686  0.321  1.0
  P  P19  1  0.250  0.710  0.647  1.0
  P  P20  1  0.250  0.713  0.977  1.0
  P  P21  1  0.250  0.192  0.180  1.0
  P  P22  1  0.250  0.172  0.519  1.0
  P  P23  1  0.250  0.175  0.850  1.0
[/CIF]
.