The material described by CaCrP2O7 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. Cr(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms. 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 corner-sharing PO4 tetrahedra. 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 corner-sharing PO4 tetrahedra. 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 3-coordinate geometry to one Ca(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cr(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cr(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate 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 Cr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Ca(1), one Cr(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.513
_cell_length_b   6.541
_cell_length_c   7.125
_cell_angle_alpha   67.326
_cell_angle_beta   84.571
_cell_angle_gamma   82.339
_symmetry_Int_Tables_number   1
_cell_volume   277.274
_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  0.847  0.277  0.147  1.0
  Ca  Ca1  1  0.153  0.723  0.853  1.0
  Cr  Cr2  1  0.665  0.101  0.762  1.0
  Cr  Cr3  1  0.335  0.898  0.239  1.0
  O  O4  1  0.777  0.605  0.485  1.0
  O  O5  1  0.223  0.395  0.515  1.0
  O  O6  1  0.988  0.096  0.732  1.0
  O  O7  1  0.012  0.904  0.268  1.0
  O  O8  1  0.582  0.268  0.396  1.0
  O  O9  1  0.418  0.732  0.604  1.0
  O  O10  1  0.356  0.606  0.166  1.0
  O  O11  1  0.644  0.394  0.834  1.0
  O  O12  1  0.912  0.616  0.144  1.0
  O  O13  1  0.088  0.384  0.856  1.0
  O  O14  1  0.652  0.939  0.171  1.0
  O  O15  1  0.348  0.061  0.829  1.0
  O  O16  1  0.255  0.214  0.254  1.0
  O  O17  1  0.745  0.786  0.746  1.0
  P  P18  1  0.160  0.233  0.741  1.0
  P  P19  1  0.840  0.767  0.259  1.0
  P  P20  1  0.636  0.636  0.676  1.0
  P  P21  1  0.364  0.364  0.324  1.0
[/CIF]
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The material described by CaCrP2O7 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. Cr(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms. 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 corner-sharing PO4 tetrahedra. 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 corner-sharing PO4 tetrahedra. 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 3-coordinate geometry to one Ca(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cr(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cr(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate 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 Cr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Ca(1), one Cr(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.513
_cell_length_b   6.541
_cell_length_c   7.125
_cell_angle_alpha   67.326
_cell_angle_beta   84.571
_cell_angle_gamma   82.339
_symmetry_Int_Tables_number   1
_cell_volume   277.274
_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  0.847  0.277  0.147  1.0
  Ca  Ca1  1  0.153  0.723  0.853  1.0
  Cr  Cr2  1  0.665  0.101  0.762  1.0
  Cr  Cr3  1  0.335  0.898  0.239  1.0
  O  O4  1  0.777  0.605  0.485  1.0
  O  O5  1  0.223  0.395  0.515  1.0
  O  O6  1  0.988  0.096  0.732  1.0
  O  O7  1  0.012  0.904  0.268  1.0
  O  O8  1  0.582  0.268  0.396  1.0
  O  O9  1  0.418  0.732  0.604  1.0
  O  O10  1  0.356  0.606  0.166  1.0
  O  O11  1  0.644  0.394  0.834  1.0
  O  O12  1  0.912  0.616  0.144  1.0
  O  O13  1  0.088  0.384  0.856  1.0
  O  O14  1  0.652  0.939  0.171  1.0
  O  O15  1  0.348  0.061  0.829  1.0
  O  O16  1  0.255  0.214  0.254  1.0
  O  O17  1  0.745  0.786  0.746  1.0
  P  P18  1  0.160  0.233  0.741  1.0
  P  P19  1  0.840  0.767  0.259  1.0
  P  P20  1  0.636  0.636  0.676  1.0
  P  P21  1  0.364  0.364  0.324  1.0
[/CIF]
.