The material described by CeSc3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Ce(1) is bonded in a 6-coordinate geometry to six equivalent O(3) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing ScO6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one B(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one B(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ce(1), one Sc(1), and one B(2) atom. is represented by the CIF card [CIF]
data_CeSc3(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.266
_cell_length_b   6.266
_cell_length_c   6.266
_cell_angle_alpha   103.397
_cell_angle_beta   103.397
_cell_angle_gamma   103.371
_symmetry_Int_Tables_number   1
_cell_volume   222.044
_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
  Ce  Ce0  1  1.000  0.000  0.000  1.0
  Sc  Sc1  1  0.000  0.548  0.452  1.0
  Sc  Sc2  1  0.452  1.000  0.548  1.0
  Sc  Sc3  1  0.548  0.452  0.000  1.0
  B  B4  1  0.500  0.500  0.500  1.0
  B  B5  1  0.950  0.050  0.500  1.0
  B  B6  1  0.500  0.950  0.050  1.0
  B  B7  1  0.050  0.500  0.950  1.0
  O  O8  1  0.090  0.910  0.500  1.0
  O  O9  1  0.640  0.500  0.360  1.0
  O  O10  1  0.500  0.360  0.640  1.0
  O  O11  1  0.360  0.640  0.500  1.0
  O  O12  1  0.031  0.628  0.799  1.0
  O  O13  1  0.627  0.799  0.031  1.0
  O  O14  1  0.799  0.031  0.627  1.0
  O  O15  1  0.372  0.969  0.201  1.0
  O  O16  1  0.969  0.201  0.373  1.0
  O  O17  1  0.201  0.373  0.969  1.0
  O  O18  1  0.910  0.500  0.090  1.0
  O  O19  1  0.500  0.090  0.910  1.0
[/CIF]
.
The material described by CeSc3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Ce(1) is bonded in a 6-coordinate geometry to six equivalent O(3) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing ScO6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one B(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one B(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ce(1), one Sc(1), and one B(2) atom. is represented by the CIF card [CIF]
data_CeSc3(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.266
_cell_length_b   6.266
_cell_length_c   6.266
_cell_angle_alpha   103.397
_cell_angle_beta   103.397
_cell_angle_gamma   103.371
_symmetry_Int_Tables_number   1
_cell_volume   222.044
_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
  Ce  Ce0  1  1.000  0.000  0.000  1.0
  Sc  Sc1  1  0.000  0.548  0.452  1.0
  Sc  Sc2  1  0.452  1.000  0.548  1.0
  Sc  Sc3  1  0.548  0.452  0.000  1.0
  B  B4  1  0.500  0.500  0.500  1.0
  B  B5  1  0.950  0.050  0.500  1.0
  B  B6  1  0.500  0.950  0.050  1.0
  B  B7  1  0.050  0.500  0.950  1.0
  O  O8  1  0.090  0.910  0.500  1.0
  O  O9  1  0.640  0.500  0.360  1.0
  O  O10  1  0.500  0.360  0.640  1.0
  O  O11  1  0.360  0.640  0.500  1.0
  O  O12  1  0.031  0.628  0.799  1.0
  O  O13  1  0.627  0.799  0.031  1.0
  O  O14  1  0.799  0.031  0.627  1.0
  O  O15  1  0.372  0.969  0.201  1.0
  O  O16  1  0.969  0.201  0.373  1.0
  O  O17  1  0.201  0.373  0.969  1.0
  O  O18  1  0.910  0.500  0.090  1.0
  O  O19  1  0.500  0.090  0.910  1.0
[/CIF]
.