The crystal structure described by Zn3PBr3 crystallizes in the monoclinic Pm space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent P(1), one Br(1), and one Br(3) atom to form ZnP2Br2 tetrahedra that share corners with two equivalent Zn(1)P2Br2 tetrahedra, corners with four equivalent Zn(2)PBr3 tetrahedra, and corners with four equivalent Zn(3)PBr3 tetrahedra. In the second Zn site, Zn(2) is bonded to one P(1), one Br(2), and two equivalent Br(3) atoms to form ZnPBr3 tetrahedra that share corners with two equivalent Zn(2)PBr3 tetrahedra, corners with two equivalent Zn(3)PBr3 tetrahedra, and corners with four equivalent Zn(1)P2Br2 tetrahedra. In the third Zn site, Zn(3) is bonded to one P(1), one Br(2), and two equivalent Br(1) atoms to form ZnPBr3 tetrahedra that share corners with two equivalent Zn(2)PBr3 tetrahedra, corners with two equivalent Zn(3)PBr3 tetrahedra, and corners with four equivalent Zn(1)P2Br2 tetrahedra. P(1) is bonded to one Zn(2), one Zn(3), and two equivalent Zn(1) atoms to form corner-sharing PZn4 tetrahedra. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a trigonal non-coplanar geometry to one Zn(1) and two equivalent Zn(3) atoms. In the second Br site, Br(2) is bonded in a water-like geometry to one Zn(2) and one Zn(3) atom. In the third Br site, Br(3) is bonded in a trigonal non-coplanar geometry to one Zn(1) and two equivalent Zn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn3PBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.007
_cell_length_b   6.597
_cell_length_c   6.933
_cell_angle_alpha   89.369
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.252
_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
  Zn  Zn0  1  0.000  0.474  0.701  1.0
  Zn  Zn1  1  0.500  0.500  0.125  1.0
  Zn  Zn2  1  0.500  0.026  0.849  1.0
  P  P3  1  0.500  0.371  0.823  1.0
  Br  Br4  1  0.000  0.869  0.671  1.0
  Br  Br5  1  0.500  0.867  0.168  1.0
  Br  Br6  1  0.000  0.388  0.330  1.0
[/CIF]
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The crystal structure described by Zn3PBr3 crystallizes in the monoclinic Pm space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent P(1), one Br(1), and one Br(3) atom to form ZnP2Br2 tetrahedra that share corners with two equivalent Zn(1)P2Br2 tetrahedra, corners with four equivalent Zn(2)PBr3 tetrahedra, and corners with four equivalent Zn(3)PBr3 tetrahedra. In the second Zn site, Zn(2) is bonded to one P(1), one Br(2), and two equivalent Br(3) atoms to form ZnPBr3 tetrahedra that share corners with two equivalent Zn(2)PBr3 tetrahedra, corners with two equivalent Zn(3)PBr3 tetrahedra, and corners with four equivalent Zn(1)P2Br2 tetrahedra. In the third Zn site, Zn(3) is bonded to one P(1), one Br(2), and two equivalent Br(1) atoms to form ZnPBr3 tetrahedra that share corners with two equivalent Zn(2)PBr3 tetrahedra, corners with two equivalent Zn(3)PBr3 tetrahedra, and corners with four equivalent Zn(1)P2Br2 tetrahedra. P(1) is bonded to one Zn(2), one Zn(3), and two equivalent Zn(1) atoms to form corner-sharing PZn4 tetrahedra. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a trigonal non-coplanar geometry to one Zn(1) and two equivalent Zn(3) atoms. In the second Br site, Br(2) is bonded in a water-like geometry to one Zn(2) and one Zn(3) atom. In the third Br site, Br(3) is bonded in a trigonal non-coplanar geometry to one Zn(1) and two equivalent Zn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn3PBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.007
_cell_length_b   6.597
_cell_length_c   6.933
_cell_angle_alpha   89.369
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.252
_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
  Zn  Zn0  1  0.000  0.474  0.701  1.0
  Zn  Zn1  1  0.500  0.500  0.125  1.0
  Zn  Zn2  1  0.500  0.026  0.849  1.0
  P  P3  1  0.500  0.371  0.823  1.0
  Br  Br4  1  0.000  0.869  0.671  1.0
  Br  Br5  1  0.500  0.867  0.168  1.0
  Br  Br6  1  0.000  0.388  0.330  1.0
[/CIF]
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