The material described by MgTi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-63°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ti(1) atoms. 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 bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one Ti(1), and one P(1) atom. is represented by the CIF card [CIF]
data_MgTi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.018
_cell_length_b   8.998
_cell_length_c   6.727
_cell_angle_alpha   77.661
_cell_angle_beta   61.341
_cell_angle_gamma   40.998
_symmetry_Int_Tables_number   1
_cell_volume   337.318
_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  0.504  0.996  0.996  1.0
  Mg  Mg1  1  0.254  0.746  0.746  1.0
  Ti  Ti2  1  0.880  0.383  0.384  1.0
  Ti  Ti3  1  0.353  0.384  0.383  1.0
  Ti  Ti4  1  0.867  0.370  0.897  1.0
  Ti  Ti5  1  0.866  0.897  0.370  1.0
  P  P6  1  0.034  0.549  0.963  1.0
  P  P7  1  0.701  0.216  0.796  1.0
  P  P8  1  0.454  0.963  0.549  1.0
  P  P9  1  0.287  0.796  0.216  1.0
  O  O10  1  0.587  0.721  0.445  1.0
  O  O11  1  0.661  0.177  0.335  1.0
  O  O12  1  0.304  0.668  0.415  1.0
  O  O13  1  0.805  0.003  0.663  1.0
  O  O14  1  0.215  0.085  0.757  1.0
  O  O15  1  0.429  0.096  0.350  1.0
  O  O16  1  0.073  0.589  0.423  1.0
  O  O17  1  0.827  0.335  0.177  1.0
  O  O18  1  0.915  0.423  0.589  1.0
  O  O19  1  0.165  0.035  0.308  1.0
  O  O20  1  0.247  0.445  0.721  1.0
  O  O21  1  0.493  0.308  0.035  1.0
  O  O22  1  0.942  0.757  0.085  1.0
  O  O23  1  0.154  0.821  0.126  1.0
  O  O24  1  0.124  0.350  0.096  1.0
  O  O25  1  0.900  0.126  0.821  1.0
  O  O26  1  0.835  0.637  0.946  1.0
  O  O27  1  0.613  0.415  0.668  1.0
  O  O28  1  0.529  0.663  0.003  1.0
  O  O29  1  0.582  0.946  0.637  1.0
[/CIF]
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The material described by MgTi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-63°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ti(1) atoms. 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 bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one Ti(1), and one P(1) atom. is represented by the CIF card [CIF]
data_MgTi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.018
_cell_length_b   8.998
_cell_length_c   6.727
_cell_angle_alpha   77.661
_cell_angle_beta   61.341
_cell_angle_gamma   40.998
_symmetry_Int_Tables_number   1
_cell_volume   337.318
_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  0.504  0.996  0.996  1.0
  Mg  Mg1  1  0.254  0.746  0.746  1.0
  Ti  Ti2  1  0.880  0.383  0.384  1.0
  Ti  Ti3  1  0.353  0.384  0.383  1.0
  Ti  Ti4  1  0.867  0.370  0.897  1.0
  Ti  Ti5  1  0.866  0.897  0.370  1.0
  P  P6  1  0.034  0.549  0.963  1.0
  P  P7  1  0.701  0.216  0.796  1.0
  P  P8  1  0.454  0.963  0.549  1.0
  P  P9  1  0.287  0.796  0.216  1.0
  O  O10  1  0.587  0.721  0.445  1.0
  O  O11  1  0.661  0.177  0.335  1.0
  O  O12  1  0.304  0.668  0.415  1.0
  O  O13  1  0.805  0.003  0.663  1.0
  O  O14  1  0.215  0.085  0.757  1.0
  O  O15  1  0.429  0.096  0.350  1.0
  O  O16  1  0.073  0.589  0.423  1.0
  O  O17  1  0.827  0.335  0.177  1.0
  O  O18  1  0.915  0.423  0.589  1.0
  O  O19  1  0.165  0.035  0.308  1.0
  O  O20  1  0.247  0.445  0.721  1.0
  O  O21  1  0.493  0.308  0.035  1.0
  O  O22  1  0.942  0.757  0.085  1.0
  O  O23  1  0.154  0.821  0.126  1.0
  O  O24  1  0.124  0.350  0.096  1.0
  O  O25  1  0.900  0.126  0.821  1.0
  O  O26  1  0.835  0.637  0.946  1.0
  O  O27  1  0.613  0.415  0.668  1.0
  O  O28  1  0.529  0.663  0.003  1.0
  O  O29  1  0.582  0.946  0.637  1.0
[/CIF]
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