The crystal structure described by CsZr2(PO4)3 crystallizes in the trigonal R-3c space group. Cs(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form CsO12 cuboctahedra that share corners with six equivalent Zr(1)O6 octahedra, edges with six equivalent P(1)O4 tetrahedra, and faces with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with three equivalent Cs(1)O12 cuboctahedra, corners with six equivalent P(1)O4 tetrahedra, and  a faceface with one Cs(1)O12 cuboctahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra and edges with two equivalent Cs(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-34°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), one Zr(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cs(1), one Zr(1), and one P(1) atom. is represented by the CIF file [CIF]
data_CsZr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.795
_cell_length_b   9.795
_cell_length_c   9.795
_cell_angle_alpha   53.160
_cell_angle_beta   53.160
_cell_angle_gamma   53.160
_symmetry_Int_Tables_number   1
_cell_volume   558.006
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.152  0.152  0.152  1.0
  Zr  Zr3  1  0.652  0.652  0.652  1.0
  Zr  Zr4  1  0.348  0.348  0.348  1.0
  Zr  Zr5  1  0.848  0.848  0.848  1.0
  P  P6  1  0.533  0.967  0.250  1.0
  P  P7  1  0.967  0.250  0.533  1.0
  P  P8  1  0.250  0.533  0.967  1.0
  P  P9  1  0.033  0.750  0.467  1.0
  P  P10  1  0.467  0.033  0.750  1.0
  P  P11  1  0.750  0.467  0.033  1.0
  O  O12  1  0.194  0.576  0.425  1.0
  O  O13  1  0.806  0.424  0.575  1.0
  O  O14  1  0.013  0.738  0.642  1.0
  O  O15  1  0.075  0.924  0.306  1.0
  O  O16  1  0.738  0.642  0.013  1.0
  O  O17  1  0.694  0.925  0.076  1.0
  O  O18  1  0.642  0.013  0.738  1.0
  O  O19  1  0.576  0.425  0.194  1.0
  O  O20  1  0.762  0.487  0.858  1.0
  O  O21  1  0.575  0.806  0.424  1.0
  O  O22  1  0.142  0.238  0.513  1.0
  O  O23  1  0.924  0.306  0.075  1.0
  O  O24  1  0.424  0.575  0.806  1.0
  O  O25  1  0.487  0.858  0.762  1.0
  O  O26  1  0.987  0.262  0.358  1.0
  O  O27  1  0.358  0.987  0.262  1.0
  O  O28  1  0.262  0.358  0.987  1.0
  O  O29  1  0.925  0.076  0.694  1.0
  O  O30  1  0.513  0.142  0.238  1.0
  O  O31  1  0.076  0.694  0.925  1.0
  O  O32  1  0.238  0.513  0.142  1.0
  O  O33  1  0.306  0.075  0.924  1.0
  O  O34  1  0.858  0.762  0.487  1.0
  O  O35  1  0.425  0.194  0.576  1.0
[/CIF]
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The crystal structure described by CsZr2(PO4)3 crystallizes in the trigonal R-3c space group. Cs(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form CsO12 cuboctahedra that share corners with six equivalent Zr(1)O6 octahedra, edges with six equivalent P(1)O4 tetrahedra, and faces with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with three equivalent Cs(1)O12 cuboctahedra, corners with six equivalent P(1)O4 tetrahedra, and  a faceface with one Cs(1)O12 cuboctahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra and edges with two equivalent Cs(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-34°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), one Zr(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cs(1), one Zr(1), and one P(1) atom. is represented by the CIF file [CIF]
data_CsZr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.795
_cell_length_b   9.795
_cell_length_c   9.795
_cell_angle_alpha   53.160
_cell_angle_beta   53.160
_cell_angle_gamma   53.160
_symmetry_Int_Tables_number   1
_cell_volume   558.006
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.152  0.152  0.152  1.0
  Zr  Zr3  1  0.652  0.652  0.652  1.0
  Zr  Zr4  1  0.348  0.348  0.348  1.0
  Zr  Zr5  1  0.848  0.848  0.848  1.0
  P  P6  1  0.533  0.967  0.250  1.0
  P  P7  1  0.967  0.250  0.533  1.0
  P  P8  1  0.250  0.533  0.967  1.0
  P  P9  1  0.033  0.750  0.467  1.0
  P  P10  1  0.467  0.033  0.750  1.0
  P  P11  1  0.750  0.467  0.033  1.0
  O  O12  1  0.194  0.576  0.425  1.0
  O  O13  1  0.806  0.424  0.575  1.0
  O  O14  1  0.013  0.738  0.642  1.0
  O  O15  1  0.075  0.924  0.306  1.0
  O  O16  1  0.738  0.642  0.013  1.0
  O  O17  1  0.694  0.925  0.076  1.0
  O  O18  1  0.642  0.013  0.738  1.0
  O  O19  1  0.576  0.425  0.194  1.0
  O  O20  1  0.762  0.487  0.858  1.0
  O  O21  1  0.575  0.806  0.424  1.0
  O  O22  1  0.142  0.238  0.513  1.0
  O  O23  1  0.924  0.306  0.075  1.0
  O  O24  1  0.424  0.575  0.806  1.0
  O  O25  1  0.487  0.858  0.762  1.0
  O  O26  1  0.987  0.262  0.358  1.0
  O  O27  1  0.358  0.987  0.262  1.0
  O  O28  1  0.262  0.358  0.987  1.0
  O  O29  1  0.925  0.076  0.694  1.0
  O  O30  1  0.513  0.142  0.238  1.0
  O  O31  1  0.076  0.694  0.925  1.0
  O  O32  1  0.238  0.513  0.142  1.0
  O  O33  1  0.306  0.075  0.924  1.0
  O  O34  1  0.858  0.762  0.487  1.0
  O  O35  1  0.425  0.194  0.576  1.0
[/CIF]
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