The compound described by CaZn2(OBr)6 is Indium-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two CaZn2(OBr)6 clusters. Ca(1) is bonded in a distorted square pyramidal geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one Br(1), one Br(3), and two equivalent Br(4) atoms. In the second Zn site, Zn(2) is bonded in a 5-coordinate geometry to one O(1), one Br(1), one Br(3), and two equivalent Br(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Zn(2) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Ca(1) and one O(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Br(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent O(2) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in an L-shaped geometry to one Zn(1) and one Zn(2) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Zn(2) atom. In the third Br site, Br(3) is bonded in an L-shaped geometry to one Zn(1) and one Zn(2) atom. In the fourth Br site, Br(4) is bonded in a water-like geometry to one Zn(1) and one O(3) atom. is represented by the CIF card [CIF]
data_CaZn2(BrO)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.360
_cell_length_b   8.360
_cell_length_c   11.483
_cell_angle_alpha   79.813
_cell_angle_beta   79.813
_cell_angle_gamma   78.317
_symmetry_Int_Tables_number   1
_cell_volume   765.245
_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
  Ca  Ca0  1  0.652  0.652  0.706  1.0
  Ca  Ca1  1  0.348  0.348  0.294  1.0
  Zn  Zn2  1  0.240  0.240  0.669  1.0
  Zn  Zn3  1  0.760  0.760  0.331  1.0
  Zn  Zn4  1  0.032  0.032  0.241  1.0
  Zn  Zn5  1  0.968  0.968  0.759  1.0
  Br  Br6  1  0.125  0.125  0.865  1.0
  Br  Br7  1  0.875  0.875  0.135  1.0
  Br  Br8  1  0.663  0.060  0.829  1.0
  Br  Br9  1  0.337  0.940  0.171  1.0
  Br  Br10  1  0.940  0.337  0.171  1.0
  Br  Br11  1  0.060  0.663  0.829  1.0
  Br  Br12  1  0.101  0.101  0.561  1.0
  Br  Br13  1  0.899  0.899  0.439  1.0
  Br  Br14  1  0.542  0.176  0.577  1.0
  Br  Br15  1  0.458  0.824  0.423  1.0
  Br  Br16  1  0.824  0.458  0.423  1.0
  Br  Br17  1  0.176  0.542  0.577  1.0
  O  O18  1  0.170  0.170  0.297  1.0
  O  O19  1  0.830  0.830  0.703  1.0
  O  O20  1  0.506  0.718  0.909  1.0
  O  O21  1  0.494  0.282  0.091  1.0
  O  O22  1  0.282  0.494  0.091  1.0
  O  O23  1  0.718  0.506  0.909  1.0
  O  O24  1  0.478  0.781  0.578  1.0
  O  O25  1  0.522  0.219  0.422  1.0
  O  O26  1  0.219  0.522  0.422  1.0
  O  O27  1  0.781  0.478  0.578  1.0
  O  O28  1  0.388  0.388  0.028  1.0
  O  O29  1  0.612  0.612  0.972  1.0
[/CIF]
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The compound described by CaZn2(OBr)6 is Indium-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two CaZn2(OBr)6 clusters. Ca(1) is bonded in a distorted square pyramidal geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one Br(1), one Br(3), and two equivalent Br(4) atoms. In the second Zn site, Zn(2) is bonded in a 5-coordinate geometry to one O(1), one Br(1), one Br(3), and two equivalent Br(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Zn(2) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Ca(1) and one O(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Br(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent O(2) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in an L-shaped geometry to one Zn(1) and one Zn(2) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Zn(2) atom. In the third Br site, Br(3) is bonded in an L-shaped geometry to one Zn(1) and one Zn(2) atom. In the fourth Br site, Br(4) is bonded in a water-like geometry to one Zn(1) and one O(3) atom. is represented by the CIF card [CIF]
data_CaZn2(BrO)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.360
_cell_length_b   8.360
_cell_length_c   11.483
_cell_angle_alpha   79.813
_cell_angle_beta   79.813
_cell_angle_gamma   78.317
_symmetry_Int_Tables_number   1
_cell_volume   765.245
_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
  Ca  Ca0  1  0.652  0.652  0.706  1.0
  Ca  Ca1  1  0.348  0.348  0.294  1.0
  Zn  Zn2  1  0.240  0.240  0.669  1.0
  Zn  Zn3  1  0.760  0.760  0.331  1.0
  Zn  Zn4  1  0.032  0.032  0.241  1.0
  Zn  Zn5  1  0.968  0.968  0.759  1.0
  Br  Br6  1  0.125  0.125  0.865  1.0
  Br  Br7  1  0.875  0.875  0.135  1.0
  Br  Br8  1  0.663  0.060  0.829  1.0
  Br  Br9  1  0.337  0.940  0.171  1.0
  Br  Br10  1  0.940  0.337  0.171  1.0
  Br  Br11  1  0.060  0.663  0.829  1.0
  Br  Br12  1  0.101  0.101  0.561  1.0
  Br  Br13  1  0.899  0.899  0.439  1.0
  Br  Br14  1  0.542  0.176  0.577  1.0
  Br  Br15  1  0.458  0.824  0.423  1.0
  Br  Br16  1  0.824  0.458  0.423  1.0
  Br  Br17  1  0.176  0.542  0.577  1.0
  O  O18  1  0.170  0.170  0.297  1.0
  O  O19  1  0.830  0.830  0.703  1.0
  O  O20  1  0.506  0.718  0.909  1.0
  O  O21  1  0.494  0.282  0.091  1.0
  O  O22  1  0.282  0.494  0.091  1.0
  O  O23  1  0.718  0.506  0.909  1.0
  O  O24  1  0.478  0.781  0.578  1.0
  O  O25  1  0.522  0.219  0.422  1.0
  O  O26  1  0.219  0.522  0.422  1.0
  O  O27  1  0.781  0.478  0.578  1.0
  O  O28  1  0.388  0.388  0.028  1.0
  O  O29  1  0.612  0.612  0.972  1.0
[/CIF]
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