The crystal structure described by CaB4O7 crystallizes in the orthorhombic Pmn2_1 space group. Ca(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing BO4 tetrahedra. There are four 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 bent 120 degrees geometry to two equivalent Ca(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and two equivalent B(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one B(2) and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_CaB4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.183
_cell_length_b   4.358
_cell_length_c   10.562
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.561
_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  0.604  0.800  0.500  1.0
  Ca  Ca1  1  0.104  0.200  0.000  1.0
  B  B2  1  0.613  0.178  0.251  1.0
  B  B3  1  0.113  0.822  0.249  1.0
  B  B4  1  0.591  0.673  0.120  1.0
  B  B5  1  0.091  0.327  0.380  1.0
  B  B6  1  0.091  0.327  0.620  1.0
  B  B7  1  0.591  0.673  0.880  1.0
  B  B8  1  0.113  0.822  0.751  1.0
  B  B9  1  0.613  0.178  0.749  1.0
  O  O10  1  0.168  0.648  0.638  1.0
  O  O11  1  0.668  0.352  0.138  1.0
  O  O12  1  0.168  0.648  0.362  1.0
  O  O13  1  0.750  0.277  0.634  1.0
  O  O14  1  0.750  0.277  0.366  1.0
  O  O15  1  0.250  0.723  0.134  1.0
  O  O16  1  0.701  0.784  0.000  1.0
  O  O17  1  0.201  0.216  0.500  1.0
  O  O18  1  0.754  0.863  0.225  1.0
  O  O19  1  0.254  0.137  0.275  1.0
  O  O20  1  0.254  0.137  0.725  1.0
  O  O21  1  0.754  0.863  0.775  1.0
  O  O22  1  0.250  0.723  0.866  1.0
  O  O23  1  0.668  0.352  0.862  1.0
[/CIF]
.
The crystal structure described by CaB4O7 crystallizes in the orthorhombic Pmn2_1 space group. Ca(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing BO4 tetrahedra. There are four 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 bent 120 degrees geometry to two equivalent Ca(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and two equivalent B(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one B(2) and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_CaB4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.183
_cell_length_b   4.358
_cell_length_c   10.562
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.561
_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  0.604  0.800  0.500  1.0
  Ca  Ca1  1  0.104  0.200  0.000  1.0
  B  B2  1  0.613  0.178  0.251  1.0
  B  B3  1  0.113  0.822  0.249  1.0
  B  B4  1  0.591  0.673  0.120  1.0
  B  B5  1  0.091  0.327  0.380  1.0
  B  B6  1  0.091  0.327  0.620  1.0
  B  B7  1  0.591  0.673  0.880  1.0
  B  B8  1  0.113  0.822  0.751  1.0
  B  B9  1  0.613  0.178  0.749  1.0
  O  O10  1  0.168  0.648  0.638  1.0
  O  O11  1  0.668  0.352  0.138  1.0
  O  O12  1  0.168  0.648  0.362  1.0
  O  O13  1  0.750  0.277  0.634  1.0
  O  O14  1  0.750  0.277  0.366  1.0
  O  O15  1  0.250  0.723  0.134  1.0
  O  O16  1  0.701  0.784  0.000  1.0
  O  O17  1  0.201  0.216  0.500  1.0
  O  O18  1  0.754  0.863  0.225  1.0
  O  O19  1  0.254  0.137  0.275  1.0
  O  O20  1  0.254  0.137  0.725  1.0
  O  O21  1  0.754  0.863  0.775  1.0
  O  O22  1  0.250  0.723  0.866  1.0
  O  O23  1  0.668  0.352  0.862  1.0
[/CIF]
.