The material described by MgCuP2O7 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 Cu(1)O5 trigonal bipyramids. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form distorted CuO5 trigonal bipyramids 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,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. 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,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 26-56°. 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 Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cu(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 Cu(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 Cu(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 Cu(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCuP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.442
_cell_length_b   6.397
_cell_length_c   7.503
_cell_angle_alpha   98.079
_cell_angle_beta   88.844
_cell_angle_gamma   108.642
_symmetry_Int_Tables_number   1
_cell_volume   244.968
_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  0.668  0.662  0.352  1.0
  Mg  Mg1  1  0.332  0.338  0.648  1.0
  Cu  Cu2  1  0.727  0.152  0.817  1.0
  Cu  Cu3  1  0.273  0.848  0.183  1.0
  P  P4  1  0.827  0.682  0.901  1.0
  P  P5  1  0.173  0.318  0.099  1.0
  P  P6  1  0.774  0.205  0.385  1.0
  P  P7  1  0.226  0.795  0.615  1.0
  O  O8  1  0.912  0.702  0.100  1.0
  O  O9  1  0.088  0.298  0.900  1.0
  O  O10  1  0.710  0.856  0.864  1.0
  O  O11  1  0.290  0.144  0.136  1.0
  O  O12  1  0.645  0.443  0.835  1.0
  O  O13  1  0.355  0.557  0.165  1.0
  O  O14  1  0.391  0.645  0.562  1.0
  O  O15  1  0.609  0.355  0.438  1.0
  O  O16  1  0.974  0.218  0.526  1.0
  O  O17  1  0.026  0.782  0.474  1.0
  O  O18  1  0.909  0.295  0.205  1.0
  O  O19  1  0.391  0.040  0.679  1.0
  O  O20  1  0.609  0.960  0.321  1.0
  O  O21  1  0.091  0.705  0.795  1.0
[/CIF]
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The material described by MgCuP2O7 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 Cu(1)O5 trigonal bipyramids. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form distorted CuO5 trigonal bipyramids 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,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. 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,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 26-56°. 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 Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cu(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 Cu(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 Cu(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 Cu(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCuP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.442
_cell_length_b   6.397
_cell_length_c   7.503
_cell_angle_alpha   98.079
_cell_angle_beta   88.844
_cell_angle_gamma   108.642
_symmetry_Int_Tables_number   1
_cell_volume   244.968
_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  0.668  0.662  0.352  1.0
  Mg  Mg1  1  0.332  0.338  0.648  1.0
  Cu  Cu2  1  0.727  0.152  0.817  1.0
  Cu  Cu3  1  0.273  0.848  0.183  1.0
  P  P4  1  0.827  0.682  0.901  1.0
  P  P5  1  0.173  0.318  0.099  1.0
  P  P6  1  0.774  0.205  0.385  1.0
  P  P7  1  0.226  0.795  0.615  1.0
  O  O8  1  0.912  0.702  0.100  1.0
  O  O9  1  0.088  0.298  0.900  1.0
  O  O10  1  0.710  0.856  0.864  1.0
  O  O11  1  0.290  0.144  0.136  1.0
  O  O12  1  0.645  0.443  0.835  1.0
  O  O13  1  0.355  0.557  0.165  1.0
  O  O14  1  0.391  0.645  0.562  1.0
  O  O15  1  0.609  0.355  0.438  1.0
  O  O16  1  0.974  0.218  0.526  1.0
  O  O17  1  0.026  0.782  0.474  1.0
  O  O18  1  0.909  0.295  0.205  1.0
  O  O19  1  0.391  0.040  0.679  1.0
  O  O20  1  0.609  0.960  0.321  1.0
  O  O21  1  0.091  0.705  0.795  1.0
[/CIF]
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