The material described by BaSr2ScInO6 crystallizes in the tetragonal I4mm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(1), and four equivalent O(3) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(2), and four equivalent O(4) atoms. Sc(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing ScO5 square pyramids. In(1) is bonded to one O(4) and four equivalent O(2) atoms to form corner-sharing InO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Sr(1), and two equivalent Sc(1) atoms to form distorted OBa2Sr2Sc2 octahedra that share corners with two equivalent O(1)Ba2Sr2Sc2 octahedra, corners with two equivalent O(4)BaSr4In octahedra, corners with four equivalent O(3)Ba4SrSc octahedra, corners with six equivalent O(2)Sr4In2 octahedra,  an edgeedge with one O(2)Sr4In2 octahedra, edges with two equivalent O(1)Ba2Sr2Sc2 octahedra, faces with two equivalent O(3)Ba4SrSc octahedra, and faces with four equivalent O(1)Ba2Sr2Sc2 octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent In(1) atoms to form distorted OSr4In2 octahedra that share corners with two equivalent O(3)Ba4SrSc octahedra, corners with two equivalent O(2)Sr4In2 octahedra, corners with four equivalent O(4)BaSr4In octahedra, corners with six equivalent O(1)Ba2Sr2Sc2 octahedra,  an edgeedge with one O(1)Ba2Sr2Sc2 octahedra, edges with two equivalent O(2)Sr4In2 octahedra, faces with two equivalent O(4)BaSr4In octahedra, and faces with four equivalent O(2)Sr4In2 octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Sr(2), and one Sc(1) atom to form distorted OBa4SrSc octahedra that share corners with four equivalent O(3)Ba4SrSc octahedra, corners with four equivalent O(2)Sr4In2 octahedra, corners with eight equivalent O(1)Ba2Sr2Sc2 octahedra, edges with four equivalent O(3)Ba4SrSc octahedra, edges with four equivalent O(4)BaSr4In octahedra, and faces with four equivalent O(1)Ba2Sr2Sc2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. In the fourth O site, O(4) is bonded to one Ba(1), four equivalent Sr(2), and one In(1) atom to form distorted OBaSr4In octahedra that share corners with four equivalent O(1)Ba2Sr2Sc2 octahedra, corners with four equivalent O(4)BaSr4In octahedra, corners with eight equivalent O(2)Sr4In2 octahedra, edges with four equivalent O(3)Ba4SrSc octahedra, edges with four equivalent O(4)BaSr4In octahedra, and faces with four equivalent O(2)Sr4In2 octahedra. The corner-sharing octahedral tilt angles range from 13-55°. is represented by the CIF card [CIF]
data_BaSr2ScInO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.830
_cell_length_b   10.830
_cell_length_c   10.830
_cell_angle_alpha   157.861
_cell_angle_beta   157.861
_cell_angle_gamma   31.511
_symmetry_Int_Tables_number   1
_cell_volume   180.263
_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
  Ba  Ba0  1  0.319  0.319  0.000  1.0
  Sr  Sr1  1  0.499  0.499  0.000  1.0
  Sr  Sr2  1  0.682  0.682  0.000  1.0
  Sc  Sc3  1  0.900  0.900  0.000  1.0
  In  In4  1  0.098  0.098  0.000  1.0
  O  O5  1  0.920  0.420  0.500  1.0
  O  O6  1  0.420  0.920  0.500  1.0
  O  O7  1  0.080  0.580  0.500  1.0
  O  O8  1  0.580  0.080  0.500  1.0
  O  O9  1  0.804  0.804  0.000  1.0
  O  O10  1  0.198  0.198  0.000  1.0
[/CIF]
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The material described by BaSr2ScInO6 crystallizes in the tetragonal I4mm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(1), and four equivalent O(3) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(2), and four equivalent O(4) atoms. Sc(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing ScO5 square pyramids. In(1) is bonded to one O(4) and four equivalent O(2) atoms to form corner-sharing InO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Sr(1), and two equivalent Sc(1) atoms to form distorted OBa2Sr2Sc2 octahedra that share corners with two equivalent O(1)Ba2Sr2Sc2 octahedra, corners with two equivalent O(4)BaSr4In octahedra, corners with four equivalent O(3)Ba4SrSc octahedra, corners with six equivalent O(2)Sr4In2 octahedra,  an edgeedge with one O(2)Sr4In2 octahedra, edges with two equivalent O(1)Ba2Sr2Sc2 octahedra, faces with two equivalent O(3)Ba4SrSc octahedra, and faces with four equivalent O(1)Ba2Sr2Sc2 octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent In(1) atoms to form distorted OSr4In2 octahedra that share corners with two equivalent O(3)Ba4SrSc octahedra, corners with two equivalent O(2)Sr4In2 octahedra, corners with four equivalent O(4)BaSr4In octahedra, corners with six equivalent O(1)Ba2Sr2Sc2 octahedra,  an edgeedge with one O(1)Ba2Sr2Sc2 octahedra, edges with two equivalent O(2)Sr4In2 octahedra, faces with two equivalent O(4)BaSr4In octahedra, and faces with four equivalent O(2)Sr4In2 octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Sr(2), and one Sc(1) atom to form distorted OBa4SrSc octahedra that share corners with four equivalent O(3)Ba4SrSc octahedra, corners with four equivalent O(2)Sr4In2 octahedra, corners with eight equivalent O(1)Ba2Sr2Sc2 octahedra, edges with four equivalent O(3)Ba4SrSc octahedra, edges with four equivalent O(4)BaSr4In octahedra, and faces with four equivalent O(1)Ba2Sr2Sc2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. In the fourth O site, O(4) is bonded to one Ba(1), four equivalent Sr(2), and one In(1) atom to form distorted OBaSr4In octahedra that share corners with four equivalent O(1)Ba2Sr2Sc2 octahedra, corners with four equivalent O(4)BaSr4In octahedra, corners with eight equivalent O(2)Sr4In2 octahedra, edges with four equivalent O(3)Ba4SrSc octahedra, edges with four equivalent O(4)BaSr4In octahedra, and faces with four equivalent O(2)Sr4In2 octahedra. The corner-sharing octahedral tilt angles range from 13-55°. is represented by the CIF card [CIF]
data_BaSr2ScInO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.830
_cell_length_b   10.830
_cell_length_c   10.830
_cell_angle_alpha   157.861
_cell_angle_beta   157.861
_cell_angle_gamma   31.511
_symmetry_Int_Tables_number   1
_cell_volume   180.263
_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
  Ba  Ba0  1  0.319  0.319  0.000  1.0
  Sr  Sr1  1  0.499  0.499  0.000  1.0
  Sr  Sr2  1  0.682  0.682  0.000  1.0
  Sc  Sc3  1  0.900  0.900  0.000  1.0
  In  In4  1  0.098  0.098  0.000  1.0
  O  O5  1  0.920  0.420  0.500  1.0
  O  O6  1  0.420  0.920  0.500  1.0
  O  O7  1  0.080  0.580  0.500  1.0
  O  O8  1  0.580  0.080  0.500  1.0
  O  O9  1  0.804  0.804  0.000  1.0
  O  O10  1  0.198  0.198  0.000  1.0
[/CIF]
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