The compound described by Na3Sc(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Sc(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Na(1), three equivalent Na(2), one Sc(1), and one B(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1), three equivalent Na(2), one Sc(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Sc(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Na3Sc(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.084
_cell_length_b   5.124
_cell_length_c   7.083
_cell_angle_alpha   56.405
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   274.618
_cell_formula_units_Z   2
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
  Na  Na0  1  0.500  0.000  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  Na  Na2  1  0.832  0.263  0.736  1.0
  Na  Na3  1  0.332  0.737  0.764  1.0
  Na  Na4  1  0.168  0.737  0.264  1.0
  Na  Na5  1  0.668  0.263  0.236  1.0
  Sc  Sc6  1  0.500  0.500  0.500  1.0
  Sc  Sc7  1  0.000  0.500  0.000  1.0
  B  B8  1  0.668  0.773  0.739  1.0
  B  B9  1  0.168  0.227  0.761  1.0
  B  B10  1  0.332  0.227  0.261  1.0
  B  B11  1  0.832  0.773  0.239  1.0
  O  O12  1  0.584  0.524  0.774  1.0
  O  O13  1  0.084  0.476  0.726  1.0
  O  O14  1  0.416  0.476  0.226  1.0
  O  O15  1  0.916  0.524  0.274  1.0
  O  O16  1  0.606  0.064  0.655  1.0
  O  O17  1  0.106  0.936  0.845  1.0
  O  O18  1  0.394  0.936  0.345  1.0
  O  O19  1  0.894  0.064  0.155  1.0
  O  O20  1  0.818  0.733  0.791  1.0
  O  O21  1  0.318  0.267  0.709  1.0
  O  O22  1  0.182  0.267  0.209  1.0
  O  O23  1  0.682  0.733  0.291  1.0
[/CIF]
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The compound described by Na3Sc(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Sc(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Na(1), three equivalent Na(2), one Sc(1), and one B(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1), three equivalent Na(2), one Sc(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Sc(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Na3Sc(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.084
_cell_length_b   5.124
_cell_length_c   7.083
_cell_angle_alpha   56.405
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   274.618
_cell_formula_units_Z   2
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
  Na  Na0  1  0.500  0.000  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  Na  Na2  1  0.832  0.263  0.736  1.0
  Na  Na3  1  0.332  0.737  0.764  1.0
  Na  Na4  1  0.168  0.737  0.264  1.0
  Na  Na5  1  0.668  0.263  0.236  1.0
  Sc  Sc6  1  0.500  0.500  0.500  1.0
  Sc  Sc7  1  0.000  0.500  0.000  1.0
  B  B8  1  0.668  0.773  0.739  1.0
  B  B9  1  0.168  0.227  0.761  1.0
  B  B10  1  0.332  0.227  0.261  1.0
  B  B11  1  0.832  0.773  0.239  1.0
  O  O12  1  0.584  0.524  0.774  1.0
  O  O13  1  0.084  0.476  0.726  1.0
  O  O14  1  0.416  0.476  0.226  1.0
  O  O15  1  0.916  0.524  0.274  1.0
  O  O16  1  0.606  0.064  0.655  1.0
  O  O17  1  0.106  0.936  0.845  1.0
  O  O18  1  0.394  0.936  0.345  1.0
  O  O19  1  0.894  0.064  0.155  1.0
  O  O20  1  0.818  0.733  0.791  1.0
  O  O21  1  0.318  0.267  0.709  1.0
  O  O22  1  0.182  0.267  0.209  1.0
  O  O23  1  0.682  0.733  0.291  1.0
[/CIF]
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