The material structure described by CaVP2O7 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one O(7), and two equivalent O(5) atoms. V(1) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one V(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(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-59°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.597
_cell_length_b   6.665
_cell_length_c   6.782
_cell_angle_alpha   65.866
_cell_angle_beta   86.669
_cell_angle_gamma   82.526
_symmetry_Int_Tables_number   1
_cell_volume   269.840
_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
  Ca  Ca0  1  0.859  0.273  0.172  1.0
  Ca  Ca1  1  0.141  0.727  0.828  1.0
  O  O2  1  0.770  0.608  0.480  1.0
  O  O3  1  0.230  0.392  0.520  1.0
  O  O4  1  0.981  0.104  0.714  1.0
  O  O5  1  0.019  0.896  0.286  1.0
  O  O6  1  0.585  0.257  0.423  1.0
  O  O7  1  0.415  0.743  0.577  1.0
  O  O8  1  0.369  0.597  0.156  1.0
  O  O9  1  0.631  0.403  0.844  1.0
  O  O10  1  0.930  0.618  0.141  1.0
  O  O11  1  0.070  0.382  0.859  1.0
  O  O12  1  0.673  0.947  0.135  1.0
  O  O13  1  0.327  0.053  0.865  1.0
  O  O14  1  0.265  0.208  0.258  1.0
  O  O15  1  0.735  0.792  0.742  1.0
  P  P16  1  0.146  0.230  0.748  1.0
  P  P17  1  0.854  0.770  0.252  1.0
  P  P18  1  0.629  0.641  0.673  1.0
  P  P19  1  0.371  0.359  0.327  1.0
  V  V20  1  0.651  0.101  0.775  1.0
  V  V21  1  0.349  0.899  0.225  1.0
[/CIF]
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The material structure described by CaVP2O7 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one O(7), and two equivalent O(5) atoms. V(1) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one V(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(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-59°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.597
_cell_length_b   6.665
_cell_length_c   6.782
_cell_angle_alpha   65.866
_cell_angle_beta   86.669
_cell_angle_gamma   82.526
_symmetry_Int_Tables_number   1
_cell_volume   269.840
_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
  Ca  Ca0  1  0.859  0.273  0.172  1.0
  Ca  Ca1  1  0.141  0.727  0.828  1.0
  O  O2  1  0.770  0.608  0.480  1.0
  O  O3  1  0.230  0.392  0.520  1.0
  O  O4  1  0.981  0.104  0.714  1.0
  O  O5  1  0.019  0.896  0.286  1.0
  O  O6  1  0.585  0.257  0.423  1.0
  O  O7  1  0.415  0.743  0.577  1.0
  O  O8  1  0.369  0.597  0.156  1.0
  O  O9  1  0.631  0.403  0.844  1.0
  O  O10  1  0.930  0.618  0.141  1.0
  O  O11  1  0.070  0.382  0.859  1.0
  O  O12  1  0.673  0.947  0.135  1.0
  O  O13  1  0.327  0.053  0.865  1.0
  O  O14  1  0.265  0.208  0.258  1.0
  O  O15  1  0.735  0.792  0.742  1.0
  P  P16  1  0.146  0.230  0.748  1.0
  P  P17  1  0.854  0.770  0.252  1.0
  P  P18  1  0.629  0.641  0.673  1.0
  P  P19  1  0.371  0.359  0.327  1.0
  V  V20  1  0.651  0.101  0.775  1.0
  V  V21  1  0.349  0.899  0.225  1.0
[/CIF]
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