The material structure described by Cs2CaBr4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a 9-coordinate geometry to four equivalent Br(2) and five equivalent Br(1) atoms. Ca(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded to four equivalent Cs(1) and two equivalent Ca(1) atoms to form distorted BrCs4Ca2 octahedra that share corners with two equivalent Br(2)Cs4Ca2 octahedra, corners with twelve equivalent Br(1)Cs5Ca octahedra, edges with two equivalent Br(2)Cs4Ca2 octahedra, faces with four equivalent Br(2)Cs4Ca2 octahedra, and faces with four equivalent Br(1)Cs5Ca octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second Br site, Br(1) is bonded to five equivalent Cs(1) and one Ca(1) atom to form distorted BrCs5Ca octahedra that share corners with five equivalent Br(1)Cs5Ca octahedra, corners with twelve equivalent Br(2)Cs4Ca2 octahedra, edges with eight equivalent Br(1)Cs5Ca octahedra, and faces with four equivalent Br(2)Cs4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2CaBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.679
_cell_length_b   5.679
_cell_length_c   9.911
_cell_angle_alpha   106.649
_cell_angle_beta   106.649
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.210
_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
  Cs  Cs0  1  0.358  0.358  0.716  1.0
  Cs  Cs1  1  0.642  0.642  0.284  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Br  Br3  1  0.160  0.160  0.319  1.0
  Br  Br4  1  0.840  0.840  0.681  1.0
  Br  Br5  1  0.000  0.500  0.000  1.0
  Br  Br6  1  0.500  0.000  0.000  1.0
[/CIF]
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The material structure described by Cs2CaBr4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a 9-coordinate geometry to four equivalent Br(2) and five equivalent Br(1) atoms. Ca(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded to four equivalent Cs(1) and two equivalent Ca(1) atoms to form distorted BrCs4Ca2 octahedra that share corners with two equivalent Br(2)Cs4Ca2 octahedra, corners with twelve equivalent Br(1)Cs5Ca octahedra, edges with two equivalent Br(2)Cs4Ca2 octahedra, faces with four equivalent Br(2)Cs4Ca2 octahedra, and faces with four equivalent Br(1)Cs5Ca octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second Br site, Br(1) is bonded to five equivalent Cs(1) and one Ca(1) atom to form distorted BrCs5Ca octahedra that share corners with five equivalent Br(1)Cs5Ca octahedra, corners with twelve equivalent Br(2)Cs4Ca2 octahedra, edges with eight equivalent Br(1)Cs5Ca octahedra, and faces with four equivalent Br(2)Cs4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2CaBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.679
_cell_length_b   5.679
_cell_length_c   9.911
_cell_angle_alpha   106.649
_cell_angle_beta   106.649
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.210
_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
  Cs  Cs0  1  0.358  0.358  0.716  1.0
  Cs  Cs1  1  0.642  0.642  0.284  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Br  Br3  1  0.160  0.160  0.319  1.0
  Br  Br4  1  0.840  0.840  0.681  1.0
  Br  Br5  1  0.000  0.500  0.000  1.0
  Br  Br6  1  0.500  0.000  0.000  1.0
[/CIF]
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