The material structure described by Ba5Sc6O14 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(8), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(7), one O(8), two equivalent O(4), and two equivalent O(5) atoms. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing ScO4 tetrahedra. In the second Sc site, Sc(2) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form corner-sharing ScO4 tetrahedra. In the third Sc site, Sc(3) is bonded to one O(6), one O(8), and two equivalent O(5) atoms to form corner-sharing ScO4 tetrahedra. In the fourth Sc site, Sc(4) is bonded to one O(6), one O(9), and two equivalent O(1) atoms to form corner-sharing ScO4 tetrahedra. There are nine inequivalent O sites. In the first O site, O(8) is bonded to one Ba(3), two equivalent Ba(2), and one Sc(3) atom to form distorted OBa3Sc tetrahedra that share  a cornercorner with one O(6)Ba2Sc2 tetrahedra, corners with two equivalent O(1)Ba2Sc2 trigonal pyramids, corners with two equivalent O(3)Ba2Sc2 trigonal pyramids, and edges with two equivalent O(4)Ba3Sc tetrahedra. In the second O site, O(9) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Sc(4) atom. In the third O site, O(1) is bonded to one Ba(1), one Ba(2), one Sc(1), and one Sc(4) atom to form distorted OBa2Sc2 trigonal pyramids that share  a cornercorner with one O(8)Ba3Sc tetrahedra, corners with two equivalent O(4)Ba3Sc tetrahedra,  a cornercorner with one O(1)Ba2Sc2 trigonal pyramid, corners with three equivalent O(3)Ba2Sc2 trigonal pyramids, and  an edgeedge with one O(6)Ba2Sc2 tetrahedra. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Sc(1), and one Sc(2) atom. In the fifth O site, O(3) is bonded to one Ba(1), one Ba(2), one Sc(1), and one Sc(2) atom to form distorted OBa2Sc2 trigonal pyramids that share  a cornercorner with one O(6)Ba2Sc2 tetrahedra,  a cornercorner with one O(4)Ba3Sc tetrahedra,  a cornercorner with one O(8)Ba3Sc tetrahedra, corners with three equivalent O(1)Ba2Sc2 trigonal pyramids, and  an edgeedge with one O(4)Ba3Sc tetrahedra. In the sixth O site, O(4) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Sc(2) atom to form distorted OBa3Sc tetrahedra that share  a cornercorner with one O(6)Ba2Sc2 tetrahedra,  a cornercorner with one O(4)Ba3Sc tetrahedra,  a cornercorner with one O(3)Ba2Sc2 trigonal pyramid, corners with two equivalent O(1)Ba2Sc2 trigonal pyramids,  an edgeedge with one O(8)Ba3Sc tetrahedra, and  an edgeedge with one O(3)Ba2Sc2 trigonal pyramid. In the seventh O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(3), one Sc(1), and one Sc(3) atom. In the eighth O site, O(6) is bonded to two equivalent Ba(1), one Sc(3), and one Sc(4) atom to form distorted OBa2Sc2 tetrahedra that share  a cornercorner with one O(8)Ba3Sc tetrahedra, corners with two equivalent O(4)Ba3Sc tetrahedra, corners with two equivalent O(3)Ba2Sc2 trigonal pyramids, and edges with two equivalent O(1)Ba2Sc2 trigonal pyramids. In the ninth O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ba(3) and two equivalent Sc(2) atoms. is represented by the CIF card [CIF]
data_Ba5Sc6O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.992
_cell_length_b   8.992
_cell_length_c   11.797
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.246
_symmetry_Int_Tables_number   1
_cell_volume   953.167
_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  0.954  0.270  0.253  1.0
  Ba  Ba1  1  0.730  0.046  0.753  1.0
  Ba  Ba2  1  0.961  0.680  0.198  1.0
  Ba  Ba3  1  0.320  0.039  0.698  1.0
  Ba  Ba4  1  0.521  0.521  0.239  1.0
  Ba  Ba5  1  0.479  0.479  0.739  1.0
  Ba  Ba6  1  0.680  0.961  0.198  1.0
  Ba  Ba7  1  0.039  0.320  0.698  1.0
  Ba  Ba8  1  0.046  0.730  0.753  1.0
  Ba  Ba9  1  0.270  0.954  0.253  1.0
  Sc  Sc10  1  0.841  0.356  0.974  1.0
  Sc  Sc11  1  0.644  0.159  0.474  1.0
  Sc  Sc12  1  0.789  0.504  0.508  1.0
  Sc  Sc13  1  0.496  0.211  0.008  1.0
  Sc  Sc14  1  0.701  0.701  0.939  1.0
  Sc  Sc15  1  0.004  0.004  0.967  1.0
  Sc  Sc16  1  0.299  0.299  0.439  1.0
  Sc  Sc17  1  0.996  0.996  0.467  1.0
  Sc  Sc18  1  0.504  0.789  0.508  1.0
  Sc  Sc19  1  0.211  0.496  0.008  1.0
  Sc  Sc20  1  0.356  0.841  0.974  1.0
  Sc  Sc21  1  0.159  0.644  0.474  1.0
  O  O22  1  0.810  0.065  0.390  1.0
  O  O23  1  0.935  0.190  0.890  1.0
  O  O24  1  0.748  0.301  0.581  1.0
  O  O25  1  0.699  0.252  0.081  1.0
  O  O26  1  0.441  0.006  0.072  1.0
  O  O27  1  0.994  0.559  0.572  1.0
  O  O28  1  0.804  0.490  0.342  1.0
  O  O29  1  0.510  0.196  0.842  1.0
  O  O30  1  0.491  0.239  0.371  1.0
  O  O31  1  0.761  0.509  0.871  1.0
  O  O32  1  0.857  0.857  0.895  1.0
  O  O33  1  0.369  0.369  0.067  1.0
  O  O34  1  0.697  0.697  0.105  1.0
  O  O35  1  0.143  0.143  0.395  1.0
  O  O36  1  0.009  0.009  0.633  1.0
  O  O37  1  0.303  0.303  0.605  1.0
  O  O38  1  0.991  0.991  0.133  1.0
  O  O39  1  0.631  0.631  0.567  1.0
  O  O40  1  0.239  0.491  0.371  1.0
  O  O41  1  0.509  0.761  0.871  1.0
  O  O42  1  0.196  0.510  0.842  1.0
  O  O43  1  0.490  0.804  0.342  1.0
  O  O44  1  0.559  0.994  0.572  1.0
  O  O45  1  0.006  0.441  0.072  1.0
  O  O46  1  0.252  0.699  0.081  1.0
  O  O47  1  0.301  0.748  0.581  1.0
  O  O48  1  0.065  0.810  0.390  1.0
  O  O49  1  0.190  0.935  0.890  1.0
[/CIF]
.
The material structure described by Ba5Sc6O14 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(8), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(7), one O(8), two equivalent O(4), and two equivalent O(5) atoms. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing ScO4 tetrahedra. In the second Sc site, Sc(2) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form corner-sharing ScO4 tetrahedra. In the third Sc site, Sc(3) is bonded to one O(6), one O(8), and two equivalent O(5) atoms to form corner-sharing ScO4 tetrahedra. In the fourth Sc site, Sc(4) is bonded to one O(6), one O(9), and two equivalent O(1) atoms to form corner-sharing ScO4 tetrahedra. There are nine inequivalent O sites. In the first O site, O(8) is bonded to one Ba(3), two equivalent Ba(2), and one Sc(3) atom to form distorted OBa3Sc tetrahedra that share  a cornercorner with one O(6)Ba2Sc2 tetrahedra, corners with two equivalent O(1)Ba2Sc2 trigonal pyramids, corners with two equivalent O(3)Ba2Sc2 trigonal pyramids, and edges with two equivalent O(4)Ba3Sc tetrahedra. In the second O site, O(9) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Sc(4) atom. In the third O site, O(1) is bonded to one Ba(1), one Ba(2), one Sc(1), and one Sc(4) atom to form distorted OBa2Sc2 trigonal pyramids that share  a cornercorner with one O(8)Ba3Sc tetrahedra, corners with two equivalent O(4)Ba3Sc tetrahedra,  a cornercorner with one O(1)Ba2Sc2 trigonal pyramid, corners with three equivalent O(3)Ba2Sc2 trigonal pyramids, and  an edgeedge with one O(6)Ba2Sc2 tetrahedra. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Sc(1), and one Sc(2) atom. In the fifth O site, O(3) is bonded to one Ba(1), one Ba(2), one Sc(1), and one Sc(2) atom to form distorted OBa2Sc2 trigonal pyramids that share  a cornercorner with one O(6)Ba2Sc2 tetrahedra,  a cornercorner with one O(4)Ba3Sc tetrahedra,  a cornercorner with one O(8)Ba3Sc tetrahedra, corners with three equivalent O(1)Ba2Sc2 trigonal pyramids, and  an edgeedge with one O(4)Ba3Sc tetrahedra. In the sixth O site, O(4) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Sc(2) atom to form distorted OBa3Sc tetrahedra that share  a cornercorner with one O(6)Ba2Sc2 tetrahedra,  a cornercorner with one O(4)Ba3Sc tetrahedra,  a cornercorner with one O(3)Ba2Sc2 trigonal pyramid, corners with two equivalent O(1)Ba2Sc2 trigonal pyramids,  an edgeedge with one O(8)Ba3Sc tetrahedra, and  an edgeedge with one O(3)Ba2Sc2 trigonal pyramid. In the seventh O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(3), one Sc(1), and one Sc(3) atom. In the eighth O site, O(6) is bonded to two equivalent Ba(1), one Sc(3), and one Sc(4) atom to form distorted OBa2Sc2 tetrahedra that share  a cornercorner with one O(8)Ba3Sc tetrahedra, corners with two equivalent O(4)Ba3Sc tetrahedra, corners with two equivalent O(3)Ba2Sc2 trigonal pyramids, and edges with two equivalent O(1)Ba2Sc2 trigonal pyramids. In the ninth O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ba(3) and two equivalent Sc(2) atoms. is represented by the CIF card [CIF]
data_Ba5Sc6O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.992
_cell_length_b   8.992
_cell_length_c   11.797
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.246
_symmetry_Int_Tables_number   1
_cell_volume   953.167
_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  0.954  0.270  0.253  1.0
  Ba  Ba1  1  0.730  0.046  0.753  1.0
  Ba  Ba2  1  0.961  0.680  0.198  1.0
  Ba  Ba3  1  0.320  0.039  0.698  1.0
  Ba  Ba4  1  0.521  0.521  0.239  1.0
  Ba  Ba5  1  0.479  0.479  0.739  1.0
  Ba  Ba6  1  0.680  0.961  0.198  1.0
  Ba  Ba7  1  0.039  0.320  0.698  1.0
  Ba  Ba8  1  0.046  0.730  0.753  1.0
  Ba  Ba9  1  0.270  0.954  0.253  1.0
  Sc  Sc10  1  0.841  0.356  0.974  1.0
  Sc  Sc11  1  0.644  0.159  0.474  1.0
  Sc  Sc12  1  0.789  0.504  0.508  1.0
  Sc  Sc13  1  0.496  0.211  0.008  1.0
  Sc  Sc14  1  0.701  0.701  0.939  1.0
  Sc  Sc15  1  0.004  0.004  0.967  1.0
  Sc  Sc16  1  0.299  0.299  0.439  1.0
  Sc  Sc17  1  0.996  0.996  0.467  1.0
  Sc  Sc18  1  0.504  0.789  0.508  1.0
  Sc  Sc19  1  0.211  0.496  0.008  1.0
  Sc  Sc20  1  0.356  0.841  0.974  1.0
  Sc  Sc21  1  0.159  0.644  0.474  1.0
  O  O22  1  0.810  0.065  0.390  1.0
  O  O23  1  0.935  0.190  0.890  1.0
  O  O24  1  0.748  0.301  0.581  1.0
  O  O25  1  0.699  0.252  0.081  1.0
  O  O26  1  0.441  0.006  0.072  1.0
  O  O27  1  0.994  0.559  0.572  1.0
  O  O28  1  0.804  0.490  0.342  1.0
  O  O29  1  0.510  0.196  0.842  1.0
  O  O30  1  0.491  0.239  0.371  1.0
  O  O31  1  0.761  0.509  0.871  1.0
  O  O32  1  0.857  0.857  0.895  1.0
  O  O33  1  0.369  0.369  0.067  1.0
  O  O34  1  0.697  0.697  0.105  1.0
  O  O35  1  0.143  0.143  0.395  1.0
  O  O36  1  0.009  0.009  0.633  1.0
  O  O37  1  0.303  0.303  0.605  1.0
  O  O38  1  0.991  0.991  0.133  1.0
  O  O39  1  0.631  0.631  0.567  1.0
  O  O40  1  0.239  0.491  0.371  1.0
  O  O41  1  0.509  0.761  0.871  1.0
  O  O42  1  0.196  0.510  0.842  1.0
  O  O43  1  0.490  0.804  0.342  1.0
  O  O44  1  0.559  0.994  0.572  1.0
  O  O45  1  0.006  0.441  0.072  1.0
  O  O46  1  0.252  0.699  0.081  1.0
  O  O47  1  0.301  0.748  0.581  1.0
  O  O48  1  0.065  0.810  0.390  1.0
  O  O49  1  0.190  0.935  0.890  1.0
[/CIF]
.