The material structure described by Ca2BAsO8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. B(1) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. As(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one As(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2BAsO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.955
_cell_length_b   5.955
_cell_length_c   5.955
_cell_angle_alpha   106.401
_cell_angle_beta   106.401
_cell_angle_gamma   115.804
_symmetry_Int_Tables_number   1
_cell_volume   161.083
_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
  Ca  Ca0  1  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.750  0.250  0.500  1.0
  B  B2  1  0.250  0.750  0.500  1.0
  As  As3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.989  0.200  0.843  1.0
  O  O5  1  0.357  0.146  0.157  1.0
  O  O6  1  0.854  0.011  0.211  1.0
  O  O7  1  0.800  0.643  0.789  1.0
  O  O8  1  0.954  0.597  0.314  1.0
  O  O9  1  0.283  0.640  0.686  1.0
  O  O10  1  0.360  0.046  0.643  1.0
  O  O11  1  0.403  0.717  0.357  1.0
[/CIF]
.
The material structure described by Ca2BAsO8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. B(1) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. As(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one As(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2BAsO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.955
_cell_length_b   5.955
_cell_length_c   5.955
_cell_angle_alpha   106.401
_cell_angle_beta   106.401
_cell_angle_gamma   115.804
_symmetry_Int_Tables_number   1
_cell_volume   161.083
_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
  Ca  Ca0  1  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.750  0.250  0.500  1.0
  B  B2  1  0.250  0.750  0.500  1.0
  As  As3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.989  0.200  0.843  1.0
  O  O5  1  0.357  0.146  0.157  1.0
  O  O6  1  0.854  0.011  0.211  1.0
  O  O7  1  0.800  0.643  0.789  1.0
  O  O8  1  0.954  0.597  0.314  1.0
  O  O9  1  0.283  0.640  0.686  1.0
  O  O10  1  0.360  0.046  0.643  1.0
  O  O11  1  0.403  0.717  0.357  1.0
[/CIF]
.