The material described by CoZnPHO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Zn(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Zn(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Co(1)O6 octahedra. Zn(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 64-67°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with three equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-52°. H(1) is bonded in a single-bond geometry to one O(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Zn(1), and one H(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one P(1) atom. is represented by the CIF file [CIF]
data_ZnCoPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.242
_cell_length_b   5.544
_cell_length_c   7.379
_cell_angle_alpha   85.391
_cell_angle_beta   79.940
_cell_angle_gamma   92.984
_symmetry_Int_Tables_number   1
_cell_volume   210.014
_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
  Co  Co0  1  0.000  0.000  1.000  1.0
  Co  Co1  1  1.000  0.500  0.000  1.0
  H  H2  1  0.900  0.739  0.724  1.0
  H  H3  1  0.100  0.261  0.276  1.0
  O  O4  1  0.622  0.553  0.680  1.0
  O  O5  1  0.378  0.447  0.320  1.0
  O  O6  1  0.048  0.775  0.784  1.0
  O  O7  1  0.952  0.226  0.216  1.0
  O  O8  1  0.728  0.726  0.118  1.0
  O  O9  1  0.272  0.274  0.882  1.0
  O  O10  1  0.411  0.889  0.365  1.0
  O  O11  1  0.589  0.111  0.635  1.0
  O  O12  1  0.258  0.750  0.084  1.0
  O  O13  1  0.742  0.250  0.916  1.0
  P  P14  1  0.444  0.701  0.218  1.0
  P  P15  1  0.556  0.299  0.782  1.0
  Zn  Zn16  1  0.384  0.793  0.635  1.0
  Zn  Zn17  1  0.616  0.207  0.365  1.0
[/CIF]
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The material described by CoZnPHO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Zn(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Zn(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Co(1)O6 octahedra. Zn(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 64-67°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with three equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-52°. H(1) is bonded in a single-bond geometry to one O(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Zn(1), and one H(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one P(1) atom. is represented by the CIF file [CIF]
data_ZnCoPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.242
_cell_length_b   5.544
_cell_length_c   7.379
_cell_angle_alpha   85.391
_cell_angle_beta   79.940
_cell_angle_gamma   92.984
_symmetry_Int_Tables_number   1
_cell_volume   210.014
_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
  Co  Co0  1  0.000  0.000  1.000  1.0
  Co  Co1  1  1.000  0.500  0.000  1.0
  H  H2  1  0.900  0.739  0.724  1.0
  H  H3  1  0.100  0.261  0.276  1.0
  O  O4  1  0.622  0.553  0.680  1.0
  O  O5  1  0.378  0.447  0.320  1.0
  O  O6  1  0.048  0.775  0.784  1.0
  O  O7  1  0.952  0.226  0.216  1.0
  O  O8  1  0.728  0.726  0.118  1.0
  O  O9  1  0.272  0.274  0.882  1.0
  O  O10  1  0.411  0.889  0.365  1.0
  O  O11  1  0.589  0.111  0.635  1.0
  O  O12  1  0.258  0.750  0.084  1.0
  O  O13  1  0.742  0.250  0.916  1.0
  P  P14  1  0.444  0.701  0.218  1.0
  P  P15  1  0.556  0.299  0.782  1.0
  Zn  Zn16  1  0.384  0.793  0.635  1.0
  Zn  Zn17  1  0.616  0.207  0.365  1.0
[/CIF]
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