The material structure described by MgCr2(PO5)2 crystallizes in the tetragonal P-4 space group. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. Cr(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted CrO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to four equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Cr(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Cr(1), and one P(2) atom. is represented by the CIF card [CIF]
data_MgCr2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.124
_cell_length_b   6.125
_cell_length_c   5.450
_cell_angle_alpha   89.998
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   204.427
_cell_formula_units_Z   1
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  0.750  0.250  0.000  1.0
  Cr  Cr1  1  0.250  0.250  0.730  1.0
  Cr  Cr2  1  0.750  0.750  0.269  1.0
  P  P3  1  0.250  0.750  0.500  1.0
  P  P4  1  0.750  0.250  0.500  1.0
  O  O5  1  0.048  0.814  0.345  1.0
  O  O6  1  0.186  0.548  0.655  1.0
  O  O7  1  0.250  0.250  0.036  1.0
  O  O8  1  0.314  0.952  0.655  1.0
  O  O9  1  0.452  0.686  0.345  1.0
  O  O10  1  0.569  0.312  0.688  1.0
  O  O11  1  0.688  0.069  0.312  1.0
  O  O12  1  0.750  0.750  0.964  1.0
  O  O13  1  0.812  0.431  0.312  1.0
  O  O14  1  0.931  0.188  0.688  1.0
[/CIF]
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The material structure described by MgCr2(PO5)2 crystallizes in the tetragonal P-4 space group. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. Cr(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted CrO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to four equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Cr(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Cr(1), and one P(2) atom. is represented by the CIF card [CIF]
data_MgCr2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.124
_cell_length_b   6.125
_cell_length_c   5.450
_cell_angle_alpha   89.998
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   204.427
_cell_formula_units_Z   1
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  0.750  0.250  0.000  1.0
  Cr  Cr1  1  0.250  0.250  0.730  1.0
  Cr  Cr2  1  0.750  0.750  0.269  1.0
  P  P3  1  0.250  0.750  0.500  1.0
  P  P4  1  0.750  0.250  0.500  1.0
  O  O5  1  0.048  0.814  0.345  1.0
  O  O6  1  0.186  0.548  0.655  1.0
  O  O7  1  0.250  0.250  0.036  1.0
  O  O8  1  0.314  0.952  0.655  1.0
  O  O9  1  0.452  0.686  0.345  1.0
  O  O10  1  0.569  0.312  0.688  1.0
  O  O11  1  0.688  0.069  0.312  1.0
  O  O12  1  0.750  0.750  0.964  1.0
  O  O13  1  0.812  0.431  0.312  1.0
  O  O14  1  0.931  0.188  0.688  1.0
[/CIF]
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