The crystal structure described by MgTiP2O7 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(4) atoms to form distorted MgO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra, and edges with two equivalent Ti(1)O5 square pyramids. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form distorted TiO5 square pyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Mg(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(3), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(1)O5 square pyramids, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-57°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with two equivalent Ti(1)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-55°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to 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(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one P(2) atom. is represented by the CIF file [CIF]
data_MgTiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.669
_cell_length_b   6.576
_cell_length_c   7.328
_cell_angle_alpha   85.522
_cell_angle_beta   86.574
_cell_angle_gamma   67.877
_symmetry_Int_Tables_number   1
_cell_volume   252.172
_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  0.317  0.675  0.655  1.0
  Mg  Mg1  1  0.683  0.325  0.345  1.0
  Ti  Ti2  1  0.311  0.112  0.154  1.0
  Ti  Ti3  1  0.689  0.888  0.846  1.0
  P  P4  1  0.183  0.654  0.111  1.0
  P  P5  1  0.817  0.346  0.889  1.0
  P  P6  1  0.225  0.221  0.595  1.0
  P  P7  1  0.775  0.779  0.405  1.0
  O  O8  1  0.086  0.713  0.914  1.0
  O  O9  1  0.914  0.287  0.086  1.0
  O  O10  1  0.266  0.824  0.186  1.0
  O  O11  1  0.734  0.176  0.814  1.0
  O  O12  1  0.376  0.417  0.146  1.0
  O  O13  1  0.624  0.583  0.854  1.0
  O  O14  1  0.614  0.639  0.454  1.0
  O  O15  1  0.386  0.361  0.546  1.0
  O  O16  1  0.057  0.216  0.441  1.0
  O  O17  1  0.943  0.784  0.559  1.0
  O  O18  1  0.063  0.346  0.768  1.0
  O  O19  1  0.629  0.017  0.325  1.0
  O  O20  1  0.371  0.983  0.675  1.0
  O  O21  1  0.937  0.654  0.232  1.0
[/CIF]
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The crystal structure described by MgTiP2O7 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(4) atoms to form distorted MgO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra, and edges with two equivalent Ti(1)O5 square pyramids. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form distorted TiO5 square pyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Mg(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(3), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(1)O5 square pyramids, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-57°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with two equivalent Ti(1)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-55°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to 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(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one P(2) atom. is represented by the CIF file [CIF]
data_MgTiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.669
_cell_length_b   6.576
_cell_length_c   7.328
_cell_angle_alpha   85.522
_cell_angle_beta   86.574
_cell_angle_gamma   67.877
_symmetry_Int_Tables_number   1
_cell_volume   252.172
_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  0.317  0.675  0.655  1.0
  Mg  Mg1  1  0.683  0.325  0.345  1.0
  Ti  Ti2  1  0.311  0.112  0.154  1.0
  Ti  Ti3  1  0.689  0.888  0.846  1.0
  P  P4  1  0.183  0.654  0.111  1.0
  P  P5  1  0.817  0.346  0.889  1.0
  P  P6  1  0.225  0.221  0.595  1.0
  P  P7  1  0.775  0.779  0.405  1.0
  O  O8  1  0.086  0.713  0.914  1.0
  O  O9  1  0.914  0.287  0.086  1.0
  O  O10  1  0.266  0.824  0.186  1.0
  O  O11  1  0.734  0.176  0.814  1.0
  O  O12  1  0.376  0.417  0.146  1.0
  O  O13  1  0.624  0.583  0.854  1.0
  O  O14  1  0.614  0.639  0.454  1.0
  O  O15  1  0.386  0.361  0.546  1.0
  O  O16  1  0.057  0.216  0.441  1.0
  O  O17  1  0.943  0.784  0.559  1.0
  O  O18  1  0.063  0.346  0.768  1.0
  O  O19  1  0.629  0.017  0.325  1.0
  O  O20  1  0.371  0.983  0.675  1.0
  O  O21  1  0.937  0.654  0.232  1.0
[/CIF]
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