The structure described by Ca2H3Br crystallizes in the trigonal P-3m1 space group. Ca(1) is bonded in a 10-coordinate geometry to three equivalent H(2), four equivalent H(1), and three equivalent Br(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ca(1) atoms to form HCa4 trigonal pyramids that share corners with three equivalent H(2)Ca6 octahedra, corners with six equivalent Br(1)Ca6 octahedra, corners with six equivalent H(1)Ca4 trigonal pyramids, edges with three equivalent Br(1)Ca6 octahedra, edges with three equivalent H(1)Ca4 trigonal pyramids, and faces with three equivalent H(2)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 36-46°. In the second H site, H(2) is bonded to six equivalent Ca(1) atoms to form HCa6 octahedra that share corners with twelve equivalent Br(1)Ca6 octahedra, corners with six equivalent H(1)Ca4 trigonal pyramids, edges with six equivalent H(2)Ca6 octahedra, faces with two equivalent Br(1)Ca6 octahedra, and faces with six equivalent H(1)Ca4 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. Br(1) is bonded to six equivalent Ca(1) atoms to form distorted BrCa6 octahedra that share corners with twelve equivalent H(2)Ca6 octahedra, corners with twelve equivalent H(1)Ca4 trigonal pyramids, edges with six equivalent Br(1)Ca6 octahedra, edges with six equivalent H(1)Ca4 trigonal pyramids, and faces with two equivalent H(2)Ca6 octahedra. The corner-sharing octahedral tilt angles are 49°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2H3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.903
_cell_length_b   3.903
_cell_length_c   6.854
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   90.413
_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
  Ca  Ca0  1  0.667  0.333  0.186  1.0
  Ca  Ca1  1  0.333  0.667  0.814  1.0
  H  H2  1  0.667  0.333  0.850  1.0
  H  H3  1  0.333  0.667  0.150  1.0
  H  H4  1  0.000  0.000  0.000  1.0
  Br  Br5  1  0.000  0.000  0.500  1.0
[/CIF]
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The structure described by Ca2H3Br crystallizes in the trigonal P-3m1 space group. Ca(1) is bonded in a 10-coordinate geometry to three equivalent H(2), four equivalent H(1), and three equivalent Br(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ca(1) atoms to form HCa4 trigonal pyramids that share corners with three equivalent H(2)Ca6 octahedra, corners with six equivalent Br(1)Ca6 octahedra, corners with six equivalent H(1)Ca4 trigonal pyramids, edges with three equivalent Br(1)Ca6 octahedra, edges with three equivalent H(1)Ca4 trigonal pyramids, and faces with three equivalent H(2)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 36-46°. In the second H site, H(2) is bonded to six equivalent Ca(1) atoms to form HCa6 octahedra that share corners with twelve equivalent Br(1)Ca6 octahedra, corners with six equivalent H(1)Ca4 trigonal pyramids, edges with six equivalent H(2)Ca6 octahedra, faces with two equivalent Br(1)Ca6 octahedra, and faces with six equivalent H(1)Ca4 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. Br(1) is bonded to six equivalent Ca(1) atoms to form distorted BrCa6 octahedra that share corners with twelve equivalent H(2)Ca6 octahedra, corners with twelve equivalent H(1)Ca4 trigonal pyramids, edges with six equivalent Br(1)Ca6 octahedra, edges with six equivalent H(1)Ca4 trigonal pyramids, and faces with two equivalent H(2)Ca6 octahedra. The corner-sharing octahedral tilt angles are 49°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2H3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.903
_cell_length_b   3.903
_cell_length_c   6.854
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   90.413
_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
  Ca  Ca0  1  0.667  0.333  0.186  1.0
  Ca  Ca1  1  0.333  0.667  0.814  1.0
  H  H2  1  0.667  0.333  0.850  1.0
  H  H3  1  0.333  0.667  0.150  1.0
  H  H4  1  0.000  0.000  0.000  1.0
  Br  Br5  1  0.000  0.000  0.500  1.0
[/CIF]
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