The material described by ZrCu(PO6)2 crystallizes in the triclinic P-1 space group. Zr(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Cu(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-52°. There are six 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 single-bond geometry to one Cu(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Cu(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCu(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.381
_cell_length_b   5.402
_cell_length_c   9.436
_cell_angle_alpha   99.245
_cell_angle_beta   85.535
_cell_angle_gamma   119.451
_symmetry_Int_Tables_number   1
_cell_volume   235.780
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.337  0.606  0.820  1.0
  P  P3  1  0.663  0.394  0.180  1.0
  O  O4  1  0.242  0.312  0.867  1.0
  O  O5  1  0.758  0.688  0.133  1.0
  O  O6  1  0.084  0.144  0.430  1.0
  O  O7  1  0.916  0.856  0.570  1.0
  O  O8  1  0.286  0.573  0.654  1.0
  O  O9  1  0.714  0.427  0.346  1.0
  O  O10  1  0.147  0.731  0.890  1.0
  O  O11  1  0.853  0.269  0.110  1.0
  O  O12  1  0.557  0.822  0.434  1.0
  O  O13  1  0.443  0.178  0.566  1.0
  O  O14  1  0.653  0.813  0.857  1.0
  O  O15  1  0.347  0.187  0.143  1.0
[/CIF]
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The material described by ZrCu(PO6)2 crystallizes in the triclinic P-1 space group. Zr(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Cu(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-52°. There are six 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 single-bond geometry to one Cu(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Cu(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCu(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.381
_cell_length_b   5.402
_cell_length_c   9.436
_cell_angle_alpha   99.245
_cell_angle_beta   85.535
_cell_angle_gamma   119.451
_symmetry_Int_Tables_number   1
_cell_volume   235.780
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.337  0.606  0.820  1.0
  P  P3  1  0.663  0.394  0.180  1.0
  O  O4  1  0.242  0.312  0.867  1.0
  O  O5  1  0.758  0.688  0.133  1.0
  O  O6  1  0.084  0.144  0.430  1.0
  O  O7  1  0.916  0.856  0.570  1.0
  O  O8  1  0.286  0.573  0.654  1.0
  O  O9  1  0.714  0.427  0.346  1.0
  O  O10  1  0.147  0.731  0.890  1.0
  O  O11  1  0.853  0.269  0.110  1.0
  O  O12  1  0.557  0.822  0.434  1.0
  O  O13  1  0.443  0.178  0.566  1.0
  O  O14  1  0.653  0.813  0.857  1.0
  O  O15  1  0.347  0.187  0.143  1.0
[/CIF]
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