The material structure described by CaAlBO4 crystallizes in the orthorhombic Ccc2 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), and three equivalent O(4) atoms. Al(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing AlO4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Al(1), and one B(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one Al(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to three equivalent Ca(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAlBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.760
_cell_length_b   8.760
_cell_length_c   5.805
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   122.998
_symmetry_Int_Tables_number   1
_cell_volume   373.587
_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  0.764  0.951  0.003  1.0
  Ca  Ca1  1  0.951  0.764  0.503  1.0
  Ca  Ca2  1  0.236  0.049  0.003  1.0
  Ca  Ca3  1  0.049  0.236  0.503  1.0
  Al  Al4  1  0.696  0.285  0.737  1.0
  Al  Al5  1  0.304  0.715  0.737  1.0
  Al  Al6  1  0.285  0.696  0.237  1.0
  Al  Al7  1  0.715  0.304  0.237  1.0
  B  B8  1  0.374  0.154  0.478  1.0
  B  B9  1  0.846  0.626  0.978  1.0
  B  B10  1  0.154  0.374  0.978  1.0
  B  B11  1  0.626  0.846  0.478  1.0
  O  O12  1  0.209  0.477  0.777  1.0
  O  O13  1  0.265  0.798  0.989  1.0
  O  O14  1  0.181  0.456  0.193  1.0
  O  O15  1  0.819  0.544  0.193  1.0
  O  O16  1  0.456  0.181  0.693  1.0
  O  O17  1  0.544  0.819  0.693  1.0
  O  O18  1  0.202  0.735  0.489  1.0
  O  O19  1  0.811  0.927  0.457  1.0
  O  O20  1  0.477  0.209  0.277  1.0
  O  O21  1  0.735  0.202  0.989  1.0
  O  O22  1  0.189  0.073  0.457  1.0
  O  O23  1  0.798  0.265  0.489  1.0
  O  O24  1  0.927  0.811  0.957  1.0
  O  O25  1  0.791  0.523  0.777  1.0
  O  O26  1  0.523  0.791  0.277  1.0
  O  O27  1  0.073  0.189  0.957  1.0
[/CIF]
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The material structure described by CaAlBO4 crystallizes in the orthorhombic Ccc2 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), and three equivalent O(4) atoms. Al(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing AlO4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Al(1), and one B(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one Al(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to three equivalent Ca(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAlBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.760
_cell_length_b   8.760
_cell_length_c   5.805
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   122.998
_symmetry_Int_Tables_number   1
_cell_volume   373.587
_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  0.764  0.951  0.003  1.0
  Ca  Ca1  1  0.951  0.764  0.503  1.0
  Ca  Ca2  1  0.236  0.049  0.003  1.0
  Ca  Ca3  1  0.049  0.236  0.503  1.0
  Al  Al4  1  0.696  0.285  0.737  1.0
  Al  Al5  1  0.304  0.715  0.737  1.0
  Al  Al6  1  0.285  0.696  0.237  1.0
  Al  Al7  1  0.715  0.304  0.237  1.0
  B  B8  1  0.374  0.154  0.478  1.0
  B  B9  1  0.846  0.626  0.978  1.0
  B  B10  1  0.154  0.374  0.978  1.0
  B  B11  1  0.626  0.846  0.478  1.0
  O  O12  1  0.209  0.477  0.777  1.0
  O  O13  1  0.265  0.798  0.989  1.0
  O  O14  1  0.181  0.456  0.193  1.0
  O  O15  1  0.819  0.544  0.193  1.0
  O  O16  1  0.456  0.181  0.693  1.0
  O  O17  1  0.544  0.819  0.693  1.0
  O  O18  1  0.202  0.735  0.489  1.0
  O  O19  1  0.811  0.927  0.457  1.0
  O  O20  1  0.477  0.209  0.277  1.0
  O  O21  1  0.735  0.202  0.989  1.0
  O  O22  1  0.189  0.073  0.457  1.0
  O  O23  1  0.798  0.265  0.489  1.0
  O  O24  1  0.927  0.811  0.957  1.0
  O  O25  1  0.791  0.523  0.777  1.0
  O  O26  1  0.523  0.791  0.277  1.0
  O  O27  1  0.073  0.189  0.957  1.0
[/CIF]
.