The crystal structure described by CaYBO4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. Y(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), two equivalent O(1), and three equivalent O(4) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Y(1), and one B(1) atom to form distorted OCaY2B tetrahedra that share corners with two equivalent O(1)CaY2B tetrahedra, corners with five equivalent O(4)CaY3 tetrahedra, and  an edgeedge with one O(4)CaY3 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Y(1), and one B(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ca(1), one Y(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Ca(1) and three equivalent Y(1) atoms to form OCaY3 tetrahedra that share corners with two equivalent O(4)CaY3 tetrahedra, corners with five equivalent O(1)CaY2B tetrahedra,  an edgeedge with one O(1)CaY2B tetrahedra, and edges with two equivalent O(4)CaY3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaYBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.640
_cell_length_b   9.671
_cell_length_c   10.505
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   369.841
_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  0.250  0.669  0.082  1.0
  Ca  Ca1  1  0.750  0.331  0.918  1.0
  Ca  Ca2  1  0.750  0.169  0.418  1.0
  Ca  Ca3  1  0.250  0.831  0.582  1.0
  Y  Y4  1  0.250  0.089  0.111  1.0
  Y  Y5  1  0.750  0.911  0.889  1.0
  Y  Y6  1  0.750  0.589  0.389  1.0
  Y  Y7  1  0.250  0.411  0.611  1.0
  B  B8  1  0.250  0.368  0.201  1.0
  B  B9  1  0.750  0.632  0.799  1.0
  B  B10  1  0.750  0.868  0.299  1.0
  B  B11  1  0.250  0.132  0.701  1.0
  O  O12  1  0.250  0.500  0.252  1.0
  O  O13  1  0.750  0.500  0.748  1.0
  O  O14  1  0.750  0.000  0.248  1.0
  O  O15  1  0.250  1.000  0.752  1.0
  O  O16  1  0.250  0.249  0.277  1.0
  O  O17  1  0.750  0.751  0.723  1.0
  O  O18  1  0.750  0.749  0.223  1.0
  O  O19  1  0.250  0.251  0.777  1.0
  O  O20  1  0.250  0.351  0.068  1.0
  O  O21  1  0.750  0.649  0.932  1.0
  O  O22  1  0.750  0.851  0.432  1.0
  O  O23  1  0.250  0.149  0.568  1.0
  O  O24  1  0.250  0.615  0.506  1.0
  O  O25  1  0.750  0.385  0.494  1.0
  O  O26  1  0.750  0.115  0.994  1.0
  O  O27  1  0.250  0.885  0.006  1.0
[/CIF]
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The crystal structure described by CaYBO4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. Y(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), two equivalent O(1), and three equivalent O(4) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Y(1), and one B(1) atom to form distorted OCaY2B tetrahedra that share corners with two equivalent O(1)CaY2B tetrahedra, corners with five equivalent O(4)CaY3 tetrahedra, and  an edgeedge with one O(4)CaY3 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Y(1), and one B(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ca(1), one Y(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Ca(1) and three equivalent Y(1) atoms to form OCaY3 tetrahedra that share corners with two equivalent O(4)CaY3 tetrahedra, corners with five equivalent O(1)CaY2B tetrahedra,  an edgeedge with one O(1)CaY2B tetrahedra, and edges with two equivalent O(4)CaY3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaYBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.640
_cell_length_b   9.671
_cell_length_c   10.505
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   369.841
_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  0.250  0.669  0.082  1.0
  Ca  Ca1  1  0.750  0.331  0.918  1.0
  Ca  Ca2  1  0.750  0.169  0.418  1.0
  Ca  Ca3  1  0.250  0.831  0.582  1.0
  Y  Y4  1  0.250  0.089  0.111  1.0
  Y  Y5  1  0.750  0.911  0.889  1.0
  Y  Y6  1  0.750  0.589  0.389  1.0
  Y  Y7  1  0.250  0.411  0.611  1.0
  B  B8  1  0.250  0.368  0.201  1.0
  B  B9  1  0.750  0.632  0.799  1.0
  B  B10  1  0.750  0.868  0.299  1.0
  B  B11  1  0.250  0.132  0.701  1.0
  O  O12  1  0.250  0.500  0.252  1.0
  O  O13  1  0.750  0.500  0.748  1.0
  O  O14  1  0.750  0.000  0.248  1.0
  O  O15  1  0.250  1.000  0.752  1.0
  O  O16  1  0.250  0.249  0.277  1.0
  O  O17  1  0.750  0.751  0.723  1.0
  O  O18  1  0.750  0.749  0.223  1.0
  O  O19  1  0.250  0.251  0.777  1.0
  O  O20  1  0.250  0.351  0.068  1.0
  O  O21  1  0.750  0.649  0.932  1.0
  O  O22  1  0.750  0.851  0.432  1.0
  O  O23  1  0.250  0.149  0.568  1.0
  O  O24  1  0.250  0.615  0.506  1.0
  O  O25  1  0.750  0.385  0.494  1.0
  O  O26  1  0.750  0.115  0.994  1.0
  O  O27  1  0.250  0.885  0.006  1.0
[/CIF]
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