The material structure described by KMo2(P2O7)2 crystallizes in the triclinic P-1 space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(7) atoms to form MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-50°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-46°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one K(1), one Mo(2), and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Mo(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one K(1), one Mo(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KMo2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.999
_cell_length_b   7.395
_cell_length_c   8.298
_cell_angle_alpha   90.216
_cell_angle_beta   93.074
_cell_angle_gamma   105.339
_symmetry_Int_Tables_number   1
_cell_volume   295.314
_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
  K  K0  1  0.000  0.500  0.000  1.0
  Mo  Mo1  1  0.000  0.500  0.500  1.0
  Mo  Mo2  1  0.500  0.000  0.000  1.0
  P  P3  1  0.378  0.259  0.303  1.0
  P  P4  1  0.622  0.741  0.697  1.0
  P  P5  1  0.012  0.115  0.751  1.0
  P  P6  1  0.988  0.885  0.249  1.0
  O  O7  1  0.268  0.049  0.806  1.0
  O  O8  1  0.732  0.951  0.194  1.0
  O  O9  1  0.149  0.852  0.100  1.0
  O  O10  1  0.851  0.148  0.900  1.0
  O  O11  1  0.193  0.049  0.355  1.0
  O  O12  1  0.807  0.951  0.645  1.0
  O  O13  1  0.191  0.392  0.305  1.0
  O  O14  1  0.809  0.608  0.695  1.0
  O  O15  1  0.619  0.300  0.426  1.0
  O  O16  1  0.381  0.700  0.574  1.0
  O  O17  1  0.093  0.292  0.657  1.0
  O  O18  1  0.907  0.708  0.343  1.0
  O  O19  1  0.455  0.238  0.126  1.0
  O  O20  1  0.545  0.762  0.874  1.0
[/CIF]
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The material structure described by KMo2(P2O7)2 crystallizes in the triclinic P-1 space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(7) atoms to form MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-50°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-46°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one K(1), one Mo(2), and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Mo(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one K(1), one Mo(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KMo2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.999
_cell_length_b   7.395
_cell_length_c   8.298
_cell_angle_alpha   90.216
_cell_angle_beta   93.074
_cell_angle_gamma   105.339
_symmetry_Int_Tables_number   1
_cell_volume   295.314
_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
  K  K0  1  0.000  0.500  0.000  1.0
  Mo  Mo1  1  0.000  0.500  0.500  1.0
  Mo  Mo2  1  0.500  0.000  0.000  1.0
  P  P3  1  0.378  0.259  0.303  1.0
  P  P4  1  0.622  0.741  0.697  1.0
  P  P5  1  0.012  0.115  0.751  1.0
  P  P6  1  0.988  0.885  0.249  1.0
  O  O7  1  0.268  0.049  0.806  1.0
  O  O8  1  0.732  0.951  0.194  1.0
  O  O9  1  0.149  0.852  0.100  1.0
  O  O10  1  0.851  0.148  0.900  1.0
  O  O11  1  0.193  0.049  0.355  1.0
  O  O12  1  0.807  0.951  0.645  1.0
  O  O13  1  0.191  0.392  0.305  1.0
  O  O14  1  0.809  0.608  0.695  1.0
  O  O15  1  0.619  0.300  0.426  1.0
  O  O16  1  0.381  0.700  0.574  1.0
  O  O17  1  0.093  0.292  0.657  1.0
  O  O18  1  0.907  0.708  0.343  1.0
  O  O19  1  0.455  0.238  0.126  1.0
  O  O20  1  0.545  0.762  0.874  1.0
[/CIF]
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