The material structure described by Ca4NdO(BO3)3 crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form CaO6 octahedra that share  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Nd(1)O6 octahedra, and edges with two equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-77°. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(3), one O(6), two equivalent O(1), and two equivalent O(5) atoms. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted NdO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra and edges with two equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-68°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(3) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(2), one Nd(1), and one B(2) atom to form distorted OCa2NdB tetrahedra that share corners with two equivalent O(2)Ca2Nd2 tetrahedra, corners with two equivalent O(3)Ca3B tetrahedra, and corners with three equivalent O(1)Ca2NdB tetrahedra. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Nd(1) atoms to form OCa2Nd2 tetrahedra that share corners with two equivalent O(2)Ca2Nd2 tetrahedra, corners with four equivalent O(1)Ca2NdB tetrahedra, and corners with four equivalent O(3)Ca3B tetrahedra. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and one B(1) atom to form distorted OCa3B tetrahedra that share corners with two equivalent O(2)Ca2Nd2 tetrahedra, corners with two equivalent O(1)Ca2NdB tetrahedra, and corners with three equivalent O(3)Ca3B tetrahedra. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Nd(1) and one B(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Ca(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ca(2), two equivalent Ca(1), and one B(2) atom. is represented by the CIF card [CIF]
data_Ca4NdB3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.067
_cell_length_b   9.067
_cell_length_c   3.631
_cell_angle_alpha   84.839
_cell_angle_beta   84.839
_cell_angle_gamma   126.329
_symmetry_Int_Tables_number   1
_cell_volume   235.659
_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  0.449  0.675  0.723  1.0
  Ca  Ca1  1  0.675  0.449  0.723  1.0
  Ca  Ca2  1  0.757  0.121  0.051  1.0
  Ca  Ca3  1  0.121  0.757  0.051  1.0
  Nd  Nd4  1  0.204  0.204  0.393  1.0
  B  B5  1  0.826  0.826  0.097  1.0
  B  B6  1  0.447  0.057  0.476  1.0
  B  B7  1  0.057  0.447  0.476  1.0
  O  O8  1  0.258  0.969  0.475  1.0
  O  O9  1  0.969  0.258  0.475  1.0
  O  O10  1  0.381  0.381  0.812  1.0
  O  O11  1  0.666  0.815  0.144  1.0
  O  O12  1  0.815  0.666  0.144  1.0
  O  O13  1  0.999  0.999  0.001  1.0
  O  O14  1  0.505  0.967  0.670  1.0
  O  O15  1  0.967  0.505  0.670  1.0
  O  O16  1  0.580  0.238  0.281  1.0
  O  O17  1  0.238  0.580  0.281  1.0
[/CIF]
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The material structure described by Ca4NdO(BO3)3 crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form CaO6 octahedra that share  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Nd(1)O6 octahedra, and edges with two equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-77°. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(3), one O(6), two equivalent O(1), and two equivalent O(5) atoms. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted NdO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra and edges with two equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-68°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(3) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(2), one Nd(1), and one B(2) atom to form distorted OCa2NdB tetrahedra that share corners with two equivalent O(2)Ca2Nd2 tetrahedra, corners with two equivalent O(3)Ca3B tetrahedra, and corners with three equivalent O(1)Ca2NdB tetrahedra. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Nd(1) atoms to form OCa2Nd2 tetrahedra that share corners with two equivalent O(2)Ca2Nd2 tetrahedra, corners with four equivalent O(1)Ca2NdB tetrahedra, and corners with four equivalent O(3)Ca3B tetrahedra. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and one B(1) atom to form distorted OCa3B tetrahedra that share corners with two equivalent O(2)Ca2Nd2 tetrahedra, corners with two equivalent O(1)Ca2NdB tetrahedra, and corners with three equivalent O(3)Ca3B tetrahedra. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Nd(1) and one B(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Ca(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ca(2), two equivalent Ca(1), and one B(2) atom. is represented by the CIF card [CIF]
data_Ca4NdB3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.067
_cell_length_b   9.067
_cell_length_c   3.631
_cell_angle_alpha   84.839
_cell_angle_beta   84.839
_cell_angle_gamma   126.329
_symmetry_Int_Tables_number   1
_cell_volume   235.659
_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  0.449  0.675  0.723  1.0
  Ca  Ca1  1  0.675  0.449  0.723  1.0
  Ca  Ca2  1  0.757  0.121  0.051  1.0
  Ca  Ca3  1  0.121  0.757  0.051  1.0
  Nd  Nd4  1  0.204  0.204  0.393  1.0
  B  B5  1  0.826  0.826  0.097  1.0
  B  B6  1  0.447  0.057  0.476  1.0
  B  B7  1  0.057  0.447  0.476  1.0
  O  O8  1  0.258  0.969  0.475  1.0
  O  O9  1  0.969  0.258  0.475  1.0
  O  O10  1  0.381  0.381  0.812  1.0
  O  O11  1  0.666  0.815  0.144  1.0
  O  O12  1  0.815  0.666  0.144  1.0
  O  O13  1  0.999  0.999  0.001  1.0
  O  O14  1  0.505  0.967  0.670  1.0
  O  O15  1  0.967  0.505  0.670  1.0
  O  O16  1  0.580  0.238  0.281  1.0
  O  O17  1  0.238  0.580  0.281  1.0
[/CIF]
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