The compound described by CaZr4(PO4)6 crystallizes in the trigonal R-3 space group. Ca(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-42°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaZr4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.218
_cell_length_b   9.218
_cell_length_c   9.218
_cell_angle_alpha   58.062
_cell_angle_beta   58.062
_cell_angle_gamma   58.062
_symmetry_Int_Tables_number   1
_cell_volume   529.168
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Zr  Zr1  1  0.351  0.351  0.351  1.0
  Zr  Zr2  1  0.860  0.860  0.860  1.0
  Zr  Zr3  1  0.649  0.649  0.649  1.0
  Zr  Zr4  1  0.140  0.140  0.140  1.0
  P  P5  1  0.046  0.469  0.743  1.0
  P  P6  1  0.743  0.046  0.469  1.0
  P  P7  1  0.531  0.257  0.954  1.0
  P  P8  1  0.469  0.743  0.046  1.0
  P  P9  1  0.954  0.531  0.257  1.0
  P  P10  1  0.257  0.954  0.531  1.0
  O  O11  1  0.309  0.108  0.494  1.0
  O  O12  1  0.233  0.430  0.587  1.0
  O  O13  1  0.570  0.413  0.767  1.0
  O  O14  1  0.948  0.698  0.082  1.0
  O  O15  1  0.918  0.052  0.302  1.0
  O  O16  1  0.698  0.082  0.948  1.0
  O  O17  1  0.108  0.494  0.309  1.0
  O  O18  1  0.362  0.234  0.986  1.0
  O  O19  1  0.302  0.918  0.052  1.0
  O  O20  1  0.892  0.506  0.691  1.0
  O  O21  1  0.052  0.302  0.918  1.0
  O  O22  1  0.587  0.233  0.430  1.0
  O  O23  1  0.082  0.948  0.698  1.0
  O  O24  1  0.506  0.691  0.892  1.0
  O  O25  1  0.014  0.638  0.766  1.0
  O  O26  1  0.413  0.767  0.570  1.0
  O  O27  1  0.638  0.766  0.014  1.0
  O  O28  1  0.986  0.362  0.234  1.0
  O  O29  1  0.691  0.892  0.506  1.0
  O  O30  1  0.766  0.014  0.638  1.0
  O  O31  1  0.430  0.587  0.233  1.0
  O  O32  1  0.234  0.986  0.362  1.0
  O  O33  1  0.494  0.309  0.108  1.0
  O  O34  1  0.767  0.570  0.413  1.0
[/CIF]
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The compound described by CaZr4(PO4)6 crystallizes in the trigonal R-3 space group. Ca(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-42°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaZr4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.218
_cell_length_b   9.218
_cell_length_c   9.218
_cell_angle_alpha   58.062
_cell_angle_beta   58.062
_cell_angle_gamma   58.062
_symmetry_Int_Tables_number   1
_cell_volume   529.168
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Zr  Zr1  1  0.351  0.351  0.351  1.0
  Zr  Zr2  1  0.860  0.860  0.860  1.0
  Zr  Zr3  1  0.649  0.649  0.649  1.0
  Zr  Zr4  1  0.140  0.140  0.140  1.0
  P  P5  1  0.046  0.469  0.743  1.0
  P  P6  1  0.743  0.046  0.469  1.0
  P  P7  1  0.531  0.257  0.954  1.0
  P  P8  1  0.469  0.743  0.046  1.0
  P  P9  1  0.954  0.531  0.257  1.0
  P  P10  1  0.257  0.954  0.531  1.0
  O  O11  1  0.309  0.108  0.494  1.0
  O  O12  1  0.233  0.430  0.587  1.0
  O  O13  1  0.570  0.413  0.767  1.0
  O  O14  1  0.948  0.698  0.082  1.0
  O  O15  1  0.918  0.052  0.302  1.0
  O  O16  1  0.698  0.082  0.948  1.0
  O  O17  1  0.108  0.494  0.309  1.0
  O  O18  1  0.362  0.234  0.986  1.0
  O  O19  1  0.302  0.918  0.052  1.0
  O  O20  1  0.892  0.506  0.691  1.0
  O  O21  1  0.052  0.302  0.918  1.0
  O  O22  1  0.587  0.233  0.430  1.0
  O  O23  1  0.082  0.948  0.698  1.0
  O  O24  1  0.506  0.691  0.892  1.0
  O  O25  1  0.014  0.638  0.766  1.0
  O  O26  1  0.413  0.767  0.570  1.0
  O  O27  1  0.638  0.766  0.014  1.0
  O  O28  1  0.986  0.362  0.234  1.0
  O  O29  1  0.691  0.892  0.506  1.0
  O  O30  1  0.766  0.014  0.638  1.0
  O  O31  1  0.430  0.587  0.233  1.0
  O  O32  1  0.234  0.986  0.362  1.0
  O  O33  1  0.494  0.309  0.108  1.0
  O  O34  1  0.767  0.570  0.413  1.0
[/CIF]
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