The structure described by CaBe3O4 crystallizes in the hexagonal P-62c space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing BeO4 tetrahedra. In the second Be site, Be(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ca(1), one Be(2), and two equivalent Be(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to three equivalent Ca(1) and two equivalent Be(1) atoms. is represented by the CIF card [CIF]
data_CaBe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.577
_cell_length_b   4.577
_cell_length_c   8.787
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   159.384
_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  0.333  0.667  0.750  1.0
  Ca  Ca1  1  0.667  0.333  0.250  1.0
  Be  Be2  1  0.333  0.667  0.071  1.0
  Be  Be3  1  0.000  0.000  0.500  1.0
  Be  Be4  1  0.000  0.000  0.000  1.0
  Be  Be5  1  0.333  0.667  0.429  1.0
  Be  Be6  1  0.667  0.333  0.571  1.0
  Be  Be7  1  0.667  0.333  0.929  1.0
  O  O8  1  0.000  0.665  0.500  1.0
  O  O9  1  0.000  0.665  0.000  1.0
  O  O10  1  0.333  0.667  0.250  1.0
  O  O11  1  0.335  0.335  0.500  1.0
  O  O12  1  0.335  0.335  0.000  1.0
  O  O13  1  0.667  0.333  0.750  1.0
  O  O14  1  0.665  0.000  0.500  1.0
  O  O15  1  0.665  0.000  0.000  1.0
[/CIF]
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The structure described by CaBe3O4 crystallizes in the hexagonal P-62c space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing BeO4 tetrahedra. In the second Be site, Be(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ca(1), one Be(2), and two equivalent Be(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to three equivalent Ca(1) and two equivalent Be(1) atoms. is represented by the CIF card [CIF]
data_CaBe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.577
_cell_length_b   4.577
_cell_length_c   8.787
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   159.384
_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  0.333  0.667  0.750  1.0
  Ca  Ca1  1  0.667  0.333  0.250  1.0
  Be  Be2  1  0.333  0.667  0.071  1.0
  Be  Be3  1  0.000  0.000  0.500  1.0
  Be  Be4  1  0.000  0.000  0.000  1.0
  Be  Be5  1  0.333  0.667  0.429  1.0
  Be  Be6  1  0.667  0.333  0.571  1.0
  Be  Be7  1  0.667  0.333  0.929  1.0
  O  O8  1  0.000  0.665  0.500  1.0
  O  O9  1  0.000  0.665  0.000  1.0
  O  O10  1  0.333  0.667  0.250  1.0
  O  O11  1  0.335  0.335  0.500  1.0
  O  O12  1  0.335  0.335  0.000  1.0
  O  O13  1  0.667  0.333  0.750  1.0
  O  O14  1  0.665  0.000  0.500  1.0
  O  O15  1  0.665  0.000  0.000  1.0
[/CIF]
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