The crystal structure described by CaBeB2O5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. Be(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form BeO4 tetrahedra that share corners with two equivalent Be(1)O4 tetrahedra and corners with four equivalent B(1)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(5), and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra and corners with four equivalent Be(1)O4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one Be(1), and one B(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Be(1) and two equivalent B(1) atoms. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to four equivalent Ca(1) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), two equivalent Be(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaBeB2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.794
_cell_length_b   5.223
_cell_length_c   17.360
_cell_angle_alpha   80.310
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.067
_cell_formula_units_Z   4
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  0.882  0.726  0.574  1.0
  Ca  Ca1  1  0.118  0.274  0.426  1.0
  Ca  Ca2  1  0.382  0.274  0.926  1.0
  Ca  Ca3  1  0.618  0.726  0.074  1.0
  Be  Be4  1  0.765  0.606  0.789  1.0
  Be  Be5  1  0.265  0.394  0.711  1.0
  Be  Be6  1  0.735  0.606  0.289  1.0
  Be  Be7  1  0.235  0.394  0.211  1.0
  B  B8  1  0.748  0.097  0.787  1.0
  B  B9  1  0.027  0.795  0.905  1.0
  B  B10  1  0.248  0.903  0.713  1.0
  B  B11  1  0.252  0.903  0.213  1.0
  B  B12  1  0.973  0.205  0.095  1.0
  B  B13  1  0.527  0.205  0.595  1.0
  B  B14  1  0.473  0.795  0.405  1.0
  B  B15  1  0.752  0.097  0.287  1.0
  O  O16  1  0.404  0.959  0.633  1.0
  O  O17  1  0.426  0.425  0.624  1.0
  O  O18  1  0.022  0.128  0.724  1.0
  O  O19  1  0.741  0.209  0.532  1.0
  O  O20  1  0.096  0.959  0.133  1.0
  O  O21  1  0.259  0.791  0.468  1.0
  O  O22  1  0.053  0.660  0.718  1.0
  O  O23  1  0.759  0.209  0.032  1.0
  O  O24  1  0.522  0.872  0.776  1.0
  O  O25  1  0.947  0.340  0.282  1.0
  O  O26  1  0.074  0.425  0.124  1.0
  O  O27  1  0.574  0.575  0.376  1.0
  O  O28  1  0.241  0.791  0.968  1.0
  O  O29  1  0.978  0.872  0.276  1.0
  O  O30  1  0.904  0.041  0.867  1.0
  O  O31  1  0.447  0.660  0.218  1.0
  O  O32  1  0.596  0.041  0.367  1.0
  O  O33  1  0.478  0.128  0.224  1.0
  O  O34  1  0.553  0.340  0.782  1.0
  O  O35  1  0.926  0.575  0.876  1.0
[/CIF]
.
The crystal structure described by CaBeB2O5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. Be(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form BeO4 tetrahedra that share corners with two equivalent Be(1)O4 tetrahedra and corners with four equivalent B(1)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(5), and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra and corners with four equivalent Be(1)O4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one Be(1), and one B(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Be(1) and two equivalent B(1) atoms. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to four equivalent Ca(1) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), two equivalent Be(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaBeB2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.794
_cell_length_b   5.223
_cell_length_c   17.360
_cell_angle_alpha   80.310
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.067
_cell_formula_units_Z   4
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  0.882  0.726  0.574  1.0
  Ca  Ca1  1  0.118  0.274  0.426  1.0
  Ca  Ca2  1  0.382  0.274  0.926  1.0
  Ca  Ca3  1  0.618  0.726  0.074  1.0
  Be  Be4  1  0.765  0.606  0.789  1.0
  Be  Be5  1  0.265  0.394  0.711  1.0
  Be  Be6  1  0.735  0.606  0.289  1.0
  Be  Be7  1  0.235  0.394  0.211  1.0
  B  B8  1  0.748  0.097  0.787  1.0
  B  B9  1  0.027  0.795  0.905  1.0
  B  B10  1  0.248  0.903  0.713  1.0
  B  B11  1  0.252  0.903  0.213  1.0
  B  B12  1  0.973  0.205  0.095  1.0
  B  B13  1  0.527  0.205  0.595  1.0
  B  B14  1  0.473  0.795  0.405  1.0
  B  B15  1  0.752  0.097  0.287  1.0
  O  O16  1  0.404  0.959  0.633  1.0
  O  O17  1  0.426  0.425  0.624  1.0
  O  O18  1  0.022  0.128  0.724  1.0
  O  O19  1  0.741  0.209  0.532  1.0
  O  O20  1  0.096  0.959  0.133  1.0
  O  O21  1  0.259  0.791  0.468  1.0
  O  O22  1  0.053  0.660  0.718  1.0
  O  O23  1  0.759  0.209  0.032  1.0
  O  O24  1  0.522  0.872  0.776  1.0
  O  O25  1  0.947  0.340  0.282  1.0
  O  O26  1  0.074  0.425  0.124  1.0
  O  O27  1  0.574  0.575  0.376  1.0
  O  O28  1  0.241  0.791  0.968  1.0
  O  O29  1  0.978  0.872  0.276  1.0
  O  O30  1  0.904  0.041  0.867  1.0
  O  O31  1  0.447  0.660  0.218  1.0
  O  O32  1  0.596  0.041  0.367  1.0
  O  O33  1  0.478  0.128  0.224  1.0
  O  O34  1  0.553  0.340  0.782  1.0
  O  O35  1  0.926  0.575  0.876  1.0
[/CIF]
.