The compound described by NdBSiO5 crystallizes in the trigonal P3_1 space group. Nd(1) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. B(1) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form BO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra and corners with two equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Nd(1), one B(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Nd(1), one B(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_NdSiBO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.873
_cell_length_b   6.873
_cell_length_c   6.701
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   274.142
_cell_formula_units_Z   3
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
  Nd  Nd0  1  0.748  0.665  0.664  1.0
  Nd  Nd1  1  0.335  0.082  0.997  1.0
  Nd  Nd2  1  0.918  0.252  0.331  1.0
  Si  Si3  1  0.752  0.667  0.162  1.0
  Si  Si4  1  0.333  0.085  0.495  1.0
  Si  Si5  1  0.915  0.248  0.829  1.0
  B  B6  1  0.233  0.681  0.691  1.0
  B  B7  1  0.319  0.552  0.024  1.0
  B  B8  1  0.448  0.767  0.358  1.0
  O  O9  1  0.685  0.824  0.306  1.0
  O  O10  1  0.176  0.861  0.639  1.0
  O  O11  1  0.139  0.315  0.973  1.0
  O  O12  1  0.474  0.001  0.349  1.0
  O  O13  1  0.999  0.474  0.682  1.0
  O  O14  1  0.526  0.526  0.015  1.0
  O  O15  1  0.795  0.523  0.330  1.0
  O  O16  1  0.477  0.272  0.663  1.0
  O  O17  1  0.728  0.205  0.997  1.0
  O  O18  1  0.197  0.140  0.330  1.0
  O  O19  1  0.860  0.056  0.664  1.0
  O  O20  1  0.944  0.803  0.997  1.0
  O  O21  1  0.327  0.722  0.890  1.0
  O  O22  1  0.278  0.605  0.224  1.0
  O  O23  1  0.395  0.673  0.557  1.0
[/CIF]
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The compound described by NdBSiO5 crystallizes in the trigonal P3_1 space group. Nd(1) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. B(1) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form BO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra and corners with two equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Nd(1), one B(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Nd(1), one B(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_NdSiBO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.873
_cell_length_b   6.873
_cell_length_c   6.701
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   274.142
_cell_formula_units_Z   3
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
  Nd  Nd0  1  0.748  0.665  0.664  1.0
  Nd  Nd1  1  0.335  0.082  0.997  1.0
  Nd  Nd2  1  0.918  0.252  0.331  1.0
  Si  Si3  1  0.752  0.667  0.162  1.0
  Si  Si4  1  0.333  0.085  0.495  1.0
  Si  Si5  1  0.915  0.248  0.829  1.0
  B  B6  1  0.233  0.681  0.691  1.0
  B  B7  1  0.319  0.552  0.024  1.0
  B  B8  1  0.448  0.767  0.358  1.0
  O  O9  1  0.685  0.824  0.306  1.0
  O  O10  1  0.176  0.861  0.639  1.0
  O  O11  1  0.139  0.315  0.973  1.0
  O  O12  1  0.474  0.001  0.349  1.0
  O  O13  1  0.999  0.474  0.682  1.0
  O  O14  1  0.526  0.526  0.015  1.0
  O  O15  1  0.795  0.523  0.330  1.0
  O  O16  1  0.477  0.272  0.663  1.0
  O  O17  1  0.728  0.205  0.997  1.0
  O  O18  1  0.197  0.140  0.330  1.0
  O  O19  1  0.860  0.056  0.664  1.0
  O  O20  1  0.944  0.803  0.997  1.0
  O  O21  1  0.327  0.722  0.890  1.0
  O  O22  1  0.278  0.605  0.224  1.0
  O  O23  1  0.395  0.673  0.557  1.0
[/CIF]
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