The material described by CaZr(PO4)2 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Zr(1) is bonded to one O(2), one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form ZrO7 pentagonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Zr(1)O7 pentagonal bipyramids and  an edgeedge with one Zr(1)O7 pentagonal bipyramid. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Zr(1)O7 pentagonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(1), one Zr(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one P(2) atom. is represented by the CIF file [CIF]
data_CaZr(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.234
_cell_length_b   6.733
_cell_length_c   14.563
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   611.289
_cell_formula_units_Z   4
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  0.553  0.750  0.148  1.0
  Ca  Ca1  1  0.053  0.750  0.352  1.0
  Ca  Ca2  1  0.947  0.250  0.648  1.0
  Ca  Ca3  1  0.447  0.250  0.852  1.0
  Zr  Zr4  1  0.177  0.750  0.891  1.0
  Zr  Zr5  1  0.823  0.250  0.109  1.0
  Zr  Zr6  1  0.677  0.750  0.609  1.0
  Zr  Zr7  1  0.323  0.250  0.391  1.0
  P  P8  1  0.133  0.750  0.647  1.0
  P  P9  1  0.867  0.250  0.353  1.0
  P  P10  1  0.043  0.750  0.116  1.0
  P  P11  1  0.367  0.250  0.147  1.0
  P  P12  1  0.543  0.750  0.384  1.0
  P  P13  1  0.633  0.750  0.853  1.0
  P  P14  1  0.957  0.250  0.884  1.0
  P  P15  1  0.457  0.250  0.616  1.0
  O  O16  1  0.392  0.931  0.387  1.0
  O  O17  1  0.843  0.750  0.904  1.0
  O  O18  1  0.343  0.750  0.596  1.0
  O  O19  1  0.892  0.931  0.113  1.0
  O  O20  1  0.608  0.069  0.613  1.0
  O  O21  1  0.392  0.569  0.387  1.0
  O  O22  1  0.172  0.750  0.751  1.0
  O  O23  1  0.108  0.069  0.887  1.0
  O  O24  1  0.515  0.077  0.119  1.0
  O  O25  1  0.892  0.569  0.113  1.0
  O  O26  1  0.157  0.250  0.096  1.0
  O  O27  1  0.199  0.750  0.034  1.0
  O  O28  1  0.182  0.750  0.202  1.0
  O  O29  1  0.657  0.250  0.404  1.0
  O  O30  1  0.015  0.423  0.381  1.0
  O  O31  1  0.672  0.750  0.749  1.0
  O  O32  1  0.015  0.077  0.381  1.0
  O  O33  1  0.828  0.250  0.249  1.0
  O  O34  1  0.699  0.750  0.466  1.0
  O  O35  1  0.801  0.250  0.966  1.0
  O  O36  1  0.985  0.577  0.619  1.0
  O  O37  1  0.485  0.577  0.881  1.0
  O  O38  1  0.515  0.423  0.119  1.0
  O  O39  1  0.318  0.250  0.702  1.0
  O  O40  1  0.682  0.750  0.298  1.0
  O  O41  1  0.985  0.923  0.619  1.0
  O  O42  1  0.328  0.250  0.251  1.0
  O  O43  1  0.608  0.431  0.613  1.0
  O  O44  1  0.485  0.923  0.881  1.0
  O  O45  1  0.818  0.250  0.798  1.0
  O  O46  1  0.301  0.250  0.534  1.0
  O  O47  1  0.108  0.431  0.887  1.0
[/CIF]
.
The material described by CaZr(PO4)2 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Zr(1) is bonded to one O(2), one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form ZrO7 pentagonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Zr(1)O7 pentagonal bipyramids and  an edgeedge with one Zr(1)O7 pentagonal bipyramid. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Zr(1)O7 pentagonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(1), one Zr(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one P(2) atom. is represented by the CIF file [CIF]
data_CaZr(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.234
_cell_length_b   6.733
_cell_length_c   14.563
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   611.289
_cell_formula_units_Z   4
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  0.553  0.750  0.148  1.0
  Ca  Ca1  1  0.053  0.750  0.352  1.0
  Ca  Ca2  1  0.947  0.250  0.648  1.0
  Ca  Ca3  1  0.447  0.250  0.852  1.0
  Zr  Zr4  1  0.177  0.750  0.891  1.0
  Zr  Zr5  1  0.823  0.250  0.109  1.0
  Zr  Zr6  1  0.677  0.750  0.609  1.0
  Zr  Zr7  1  0.323  0.250  0.391  1.0
  P  P8  1  0.133  0.750  0.647  1.0
  P  P9  1  0.867  0.250  0.353  1.0
  P  P10  1  0.043  0.750  0.116  1.0
  P  P11  1  0.367  0.250  0.147  1.0
  P  P12  1  0.543  0.750  0.384  1.0
  P  P13  1  0.633  0.750  0.853  1.0
  P  P14  1  0.957  0.250  0.884  1.0
  P  P15  1  0.457  0.250  0.616  1.0
  O  O16  1  0.392  0.931  0.387  1.0
  O  O17  1  0.843  0.750  0.904  1.0
  O  O18  1  0.343  0.750  0.596  1.0
  O  O19  1  0.892  0.931  0.113  1.0
  O  O20  1  0.608  0.069  0.613  1.0
  O  O21  1  0.392  0.569  0.387  1.0
  O  O22  1  0.172  0.750  0.751  1.0
  O  O23  1  0.108  0.069  0.887  1.0
  O  O24  1  0.515  0.077  0.119  1.0
  O  O25  1  0.892  0.569  0.113  1.0
  O  O26  1  0.157  0.250  0.096  1.0
  O  O27  1  0.199  0.750  0.034  1.0
  O  O28  1  0.182  0.750  0.202  1.0
  O  O29  1  0.657  0.250  0.404  1.0
  O  O30  1  0.015  0.423  0.381  1.0
  O  O31  1  0.672  0.750  0.749  1.0
  O  O32  1  0.015  0.077  0.381  1.0
  O  O33  1  0.828  0.250  0.249  1.0
  O  O34  1  0.699  0.750  0.466  1.0
  O  O35  1  0.801  0.250  0.966  1.0
  O  O36  1  0.985  0.577  0.619  1.0
  O  O37  1  0.485  0.577  0.881  1.0
  O  O38  1  0.515  0.423  0.119  1.0
  O  O39  1  0.318  0.250  0.702  1.0
  O  O40  1  0.682  0.750  0.298  1.0
  O  O41  1  0.985  0.923  0.619  1.0
  O  O42  1  0.328  0.250  0.251  1.0
  O  O43  1  0.608  0.431  0.613  1.0
  O  O44  1  0.485  0.923  0.881  1.0
  O  O45  1  0.818  0.250  0.798  1.0
  O  O46  1  0.301  0.250  0.534  1.0
  O  O47  1  0.108  0.431  0.887  1.0
[/CIF]
.