The compound described by MgTiP2O7 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(5) atoms. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-60°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Ti(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   6.553
_cell_length_c   6.734
_cell_angle_alpha   80.194
_cell_angle_beta   64.658
_cell_angle_gamma   80.665
_symmetry_Int_Tables_number   1
_cell_volume   253.463
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.713  0.139  0.839  1.0
  Mg  Mg1  1  0.287  0.861  0.161  1.0
  Ti  Ti2  1  0.906  0.356  0.203  1.0
  Ti  Ti3  1  0.094  0.644  0.797  1.0
  P  P4  1  0.772  0.858  0.248  1.0
  P  P5  1  0.228  0.142  0.752  1.0
  P  P6  1  0.363  0.382  0.309  1.0
  P  P7  1  0.637  0.618  0.691  1.0
  O  O8  1  0.401  0.234  0.516  1.0
  O  O9  1  0.599  0.766  0.484  1.0
  O  O10  1  0.916  0.015  0.264  1.0
  O  O11  1  0.084  0.985  0.736  1.0
  O  O12  1  0.733  0.398  0.615  1.0
  O  O13  1  0.267  0.602  0.385  1.0
  O  O14  1  0.392  0.629  0.872  1.0
  O  O15  1  0.608  0.371  0.128  1.0
  O  O16  1  0.386  0.057  0.871  1.0
  O  O17  1  0.614  0.943  0.129  1.0
  O  O18  1  0.050  0.323  0.857  1.0
  O  O19  1  0.950  0.677  0.143  1.0
  O  O20  1  0.798  0.729  0.737  1.0
  O  O21  1  0.202  0.271  0.263  1.0
[/CIF]
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The compound described by MgTiP2O7 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(5) atoms. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-60°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Ti(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   6.553
_cell_length_c   6.734
_cell_angle_alpha   80.194
_cell_angle_beta   64.658
_cell_angle_gamma   80.665
_symmetry_Int_Tables_number   1
_cell_volume   253.463
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.713  0.139  0.839  1.0
  Mg  Mg1  1  0.287  0.861  0.161  1.0
  Ti  Ti2  1  0.906  0.356  0.203  1.0
  Ti  Ti3  1  0.094  0.644  0.797  1.0
  P  P4  1  0.772  0.858  0.248  1.0
  P  P5  1  0.228  0.142  0.752  1.0
  P  P6  1  0.363  0.382  0.309  1.0
  P  P7  1  0.637  0.618  0.691  1.0
  O  O8  1  0.401  0.234  0.516  1.0
  O  O9  1  0.599  0.766  0.484  1.0
  O  O10  1  0.916  0.015  0.264  1.0
  O  O11  1  0.084  0.985  0.736  1.0
  O  O12  1  0.733  0.398  0.615  1.0
  O  O13  1  0.267  0.602  0.385  1.0
  O  O14  1  0.392  0.629  0.872  1.0
  O  O15  1  0.608  0.371  0.128  1.0
  O  O16  1  0.386  0.057  0.871  1.0
  O  O17  1  0.614  0.943  0.129  1.0
  O  O18  1  0.050  0.323  0.857  1.0
  O  O19  1  0.950  0.677  0.143  1.0
  O  O20  1  0.798  0.729  0.737  1.0
  O  O21  1  0.202  0.271  0.263  1.0
[/CIF]
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