The compound described by TiPN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form TiN6 octahedra that share corners with eight equivalent P(1)N4 tetrahedra and edges with three equivalent Ti(2)N6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent N(3) and four equivalent N(2) atoms to form TiN6 octahedra that share corners with six equivalent P(1)N4 tetrahedra, edges with two equivalent Ti(2)N6 octahedra, and edges with three equivalent Ti(1)N6 octahedra. P(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form PN4 tetrahedra that share corners with three equivalent Ti(2)N6 octahedra, corners with four equivalent Ti(1)N6 octahedra, and corners with two equivalent P(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-67°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent P(1) atoms. In the second N site, N(2) is bonded to one Ti(1), two equivalent Ti(2), and one P(1) atom to form a mixture of distorted edge and corner-sharing NTi3P trigonal pyramids. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(1) atom. is represented by the CIF card [CIF]
data_TiPN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.369
_cell_length_b   6.369
_cell_length_c   4.961
_cell_angle_alpha   81.454
_cell_angle_beta   81.454
_cell_angle_gamma   85.570
_symmetry_Int_Tables_number   1
_cell_volume   196.485
_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  0.715  0.285  0.750  1.0
  Ti  Ti1  1  0.896  0.104  0.250  1.0
  Ti  Ti2  1  0.285  0.715  0.250  1.0
  Ti  Ti3  1  0.104  0.896  0.750  1.0
  P  P4  1  0.213  0.386  0.794  1.0
  P  P5  1  0.386  0.213  0.294  1.0
  P  P6  1  0.787  0.614  0.206  1.0
  P  P7  1  0.614  0.787  0.706  1.0
  N  N8  1  0.290  0.418  0.091  1.0
  N  N9  1  0.025  0.215  0.861  1.0
  N  N10  1  0.975  0.785  0.139  1.0
  N  N11  1  0.418  0.290  0.591  1.0
  N  N12  1  0.614  0.146  0.131  1.0
  N  N13  1  0.386  0.854  0.869  1.0
  N  N14  1  0.854  0.386  0.369  1.0
  N  N15  1  0.710  0.582  0.909  1.0
  N  N16  1  0.785  0.975  0.639  1.0
  N  N17  1  0.146  0.614  0.631  1.0
  N  N18  1  0.215  0.025  0.361  1.0
  N  N19  1  0.582  0.710  0.409  1.0
[/CIF]
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The compound described by TiPN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form TiN6 octahedra that share corners with eight equivalent P(1)N4 tetrahedra and edges with three equivalent Ti(2)N6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent N(3) and four equivalent N(2) atoms to form TiN6 octahedra that share corners with six equivalent P(1)N4 tetrahedra, edges with two equivalent Ti(2)N6 octahedra, and edges with three equivalent Ti(1)N6 octahedra. P(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form PN4 tetrahedra that share corners with three equivalent Ti(2)N6 octahedra, corners with four equivalent Ti(1)N6 octahedra, and corners with two equivalent P(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-67°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent P(1) atoms. In the second N site, N(2) is bonded to one Ti(1), two equivalent Ti(2), and one P(1) atom to form a mixture of distorted edge and corner-sharing NTi3P trigonal pyramids. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(1) atom. is represented by the CIF card [CIF]
data_TiPN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.369
_cell_length_b   6.369
_cell_length_c   4.961
_cell_angle_alpha   81.454
_cell_angle_beta   81.454
_cell_angle_gamma   85.570
_symmetry_Int_Tables_number   1
_cell_volume   196.485
_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  0.715  0.285  0.750  1.0
  Ti  Ti1  1  0.896  0.104  0.250  1.0
  Ti  Ti2  1  0.285  0.715  0.250  1.0
  Ti  Ti3  1  0.104  0.896  0.750  1.0
  P  P4  1  0.213  0.386  0.794  1.0
  P  P5  1  0.386  0.213  0.294  1.0
  P  P6  1  0.787  0.614  0.206  1.0
  P  P7  1  0.614  0.787  0.706  1.0
  N  N8  1  0.290  0.418  0.091  1.0
  N  N9  1  0.025  0.215  0.861  1.0
  N  N10  1  0.975  0.785  0.139  1.0
  N  N11  1  0.418  0.290  0.591  1.0
  N  N12  1  0.614  0.146  0.131  1.0
  N  N13  1  0.386  0.854  0.869  1.0
  N  N14  1  0.854  0.386  0.369  1.0
  N  N15  1  0.710  0.582  0.909  1.0
  N  N16  1  0.785  0.975  0.639  1.0
  N  N17  1  0.146  0.614  0.631  1.0
  N  N18  1  0.215  0.025  0.361  1.0
  N  N19  1  0.582  0.710  0.409  1.0
[/CIF]
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