The material structure described by ScBaNa(BO3)2 crystallizes in the trigonal R-3 space group. Na(1) is bonded in a 7-coordinate geometry to one B(1) and six equivalent O(1) atoms. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. In the second Sc site, Sc(2) is bonded in an octahedral geometry to six equivalent O(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one Na(1) and three equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Sc(2), and one B(2) atom. In the second O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Na(1), one Ba(1), one Sc(1), and one B(1) atom. is represented by the CIF file [CIF]
data_BaNaSc(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.024
_cell_length_b   12.024
_cell_length_c   12.024
_cell_angle_alpha   25.427
_cell_angle_beta   25.427
_cell_angle_gamma   25.427
_symmetry_Int_Tables_number   1
_cell_volume   282.116
_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
  Ba  Ba0  1  0.897  0.897  0.897  1.0
  Ba  Ba1  1  0.103  0.103  0.103  1.0
  Na  Na2  1  0.621  0.621  0.621  1.0
  Na  Na3  1  0.379  0.379  0.379  1.0
  Sc  Sc4  1  0.000  0.000  0.000  1.0
  Sc  Sc5  1  0.500  0.500  0.500  1.0
  B  B6  1  0.296  0.296  0.296  1.0
  B  B7  1  0.704  0.704  0.704  1.0
  B  B8  1  0.203  0.203  0.203  1.0
  B  B9  1  0.797  0.797  0.797  1.0
  O  O10  1  0.182  0.109  0.596  1.0
  O  O11  1  0.596  0.182  0.109  1.0
  O  O12  1  0.109  0.596  0.182  1.0
  O  O13  1  0.818  0.891  0.404  1.0
  O  O14  1  0.404  0.818  0.891  1.0
  O  O15  1  0.891  0.404  0.818  1.0
  O  O16  1  0.354  0.354  0.902  1.0
  O  O17  1  0.902  0.354  0.354  1.0
  O  O18  1  0.354  0.902  0.354  1.0
  O  O19  1  0.646  0.646  0.098  1.0
  O  O20  1  0.098  0.646  0.646  1.0
  O  O21  1  0.646  0.098  0.646  1.0
[/CIF]
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The material structure described by ScBaNa(BO3)2 crystallizes in the trigonal R-3 space group. Na(1) is bonded in a 7-coordinate geometry to one B(1) and six equivalent O(1) atoms. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. In the second Sc site, Sc(2) is bonded in an octahedral geometry to six equivalent O(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one Na(1) and three equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Sc(2), and one B(2) atom. In the second O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Na(1), one Ba(1), one Sc(1), and one B(1) atom. is represented by the CIF file [CIF]
data_BaNaSc(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.024
_cell_length_b   12.024
_cell_length_c   12.024
_cell_angle_alpha   25.427
_cell_angle_beta   25.427
_cell_angle_gamma   25.427
_symmetry_Int_Tables_number   1
_cell_volume   282.116
_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
  Ba  Ba0  1  0.897  0.897  0.897  1.0
  Ba  Ba1  1  0.103  0.103  0.103  1.0
  Na  Na2  1  0.621  0.621  0.621  1.0
  Na  Na3  1  0.379  0.379  0.379  1.0
  Sc  Sc4  1  0.000  0.000  0.000  1.0
  Sc  Sc5  1  0.500  0.500  0.500  1.0
  B  B6  1  0.296  0.296  0.296  1.0
  B  B7  1  0.704  0.704  0.704  1.0
  B  B8  1  0.203  0.203  0.203  1.0
  B  B9  1  0.797  0.797  0.797  1.0
  O  O10  1  0.182  0.109  0.596  1.0
  O  O11  1  0.596  0.182  0.109  1.0
  O  O12  1  0.109  0.596  0.182  1.0
  O  O13  1  0.818  0.891  0.404  1.0
  O  O14  1  0.404  0.818  0.891  1.0
  O  O15  1  0.891  0.404  0.818  1.0
  O  O16  1  0.354  0.354  0.902  1.0
  O  O17  1  0.902  0.354  0.354  1.0
  O  O18  1  0.354  0.902  0.354  1.0
  O  O19  1  0.646  0.646  0.098  1.0
  O  O20  1  0.098  0.646  0.646  1.0
  O  O21  1  0.646  0.098  0.646  1.0
[/CIF]
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