The material described by Zn3(PO4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent Zn(2)O6 octahedra, corners with five equivalent P(1)O4 tetrahedra, and  an edgeedge with one Zn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 58-77°. In the second Zn site, Zn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and corners with six equivalent Zn(1)O5 trigonal bipyramids. 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 three equivalent Zn(2)O6 octahedra and corners with five equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 50-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn3(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.140
_cell_length_b   4.991
_cell_length_c   8.245
_cell_angle_alpha   53.485
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   302.263
_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
  Zn  Zn0  1  0.371  0.304  0.666  1.0
  Zn  Zn1  1  0.871  0.696  0.834  1.0
  Zn  Zn2  1  0.629  0.696  0.334  1.0
  Zn  Zn3  1  0.129  0.304  0.166  1.0
  Zn  Zn4  1  0.000  0.500  0.500  1.0
  Zn  Zn5  1  0.500  0.500  0.000  1.0
  P  P6  1  0.688  0.185  0.831  1.0
  P  P7  1  0.188  0.815  0.669  1.0
  P  P8  1  0.312  0.815  0.169  1.0
  P  P9  1  0.812  0.185  0.331  1.0
  O  O10  1  0.848  0.139  0.789  1.0
  O  O11  1  0.348  0.861  0.711  1.0
  O  O12  1  0.152  0.861  0.211  1.0
  O  O13  1  0.652  0.139  0.289  1.0
  O  O14  1  0.589  0.304  0.647  1.0
  O  O15  1  0.089  0.696  0.853  1.0
  O  O16  1  0.411  0.696  0.353  1.0
  O  O17  1  0.911  0.304  0.147  1.0
  O  O18  1  0.682  0.457  0.870  1.0
  O  O19  1  0.182  0.543  0.630  1.0
  O  O20  1  0.318  0.543  0.130  1.0
  O  O21  1  0.818  0.457  0.370  1.0
  O  O22  1  0.629  0.846  0.019  1.0
  O  O23  1  0.129  0.154  0.481  1.0
  O  O24  1  0.371  0.154  0.981  1.0
  O  O25  1  0.871  0.846  0.519  1.0
[/CIF]
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The material described by Zn3(PO4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent Zn(2)O6 octahedra, corners with five equivalent P(1)O4 tetrahedra, and  an edgeedge with one Zn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 58-77°. In the second Zn site, Zn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and corners with six equivalent Zn(1)O5 trigonal bipyramids. 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 three equivalent Zn(2)O6 octahedra and corners with five equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 50-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn3(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.140
_cell_length_b   4.991
_cell_length_c   8.245
_cell_angle_alpha   53.485
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   302.263
_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
  Zn  Zn0  1  0.371  0.304  0.666  1.0
  Zn  Zn1  1  0.871  0.696  0.834  1.0
  Zn  Zn2  1  0.629  0.696  0.334  1.0
  Zn  Zn3  1  0.129  0.304  0.166  1.0
  Zn  Zn4  1  0.000  0.500  0.500  1.0
  Zn  Zn5  1  0.500  0.500  0.000  1.0
  P  P6  1  0.688  0.185  0.831  1.0
  P  P7  1  0.188  0.815  0.669  1.0
  P  P8  1  0.312  0.815  0.169  1.0
  P  P9  1  0.812  0.185  0.331  1.0
  O  O10  1  0.848  0.139  0.789  1.0
  O  O11  1  0.348  0.861  0.711  1.0
  O  O12  1  0.152  0.861  0.211  1.0
  O  O13  1  0.652  0.139  0.289  1.0
  O  O14  1  0.589  0.304  0.647  1.0
  O  O15  1  0.089  0.696  0.853  1.0
  O  O16  1  0.411  0.696  0.353  1.0
  O  O17  1  0.911  0.304  0.147  1.0
  O  O18  1  0.682  0.457  0.870  1.0
  O  O19  1  0.182  0.543  0.630  1.0
  O  O20  1  0.318  0.543  0.130  1.0
  O  O21  1  0.818  0.457  0.370  1.0
  O  O22  1  0.629  0.846  0.019  1.0
  O  O23  1  0.129  0.154  0.481  1.0
  O  O24  1  0.371  0.154  0.981  1.0
  O  O25  1  0.871  0.846  0.519  1.0
[/CIF]
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