BaSr2In2O6 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. There are two inequivalent In sites. In the first In site, In(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing InO5 square pyramids. In the second In site, In(2) 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 in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), and two equivalent In(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent In(2) atoms to form distorted OSr4In2 octahedra that share corners with two equivalent O(3)Ba4SrIn octahedra, corners with two equivalent O(2)Sr4In2 octahedra, corners with four equivalent O(4)BaSr4In 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 21-55°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Sr(2), and one In(1) atom to form distorted OBa4SrIn octahedra that share corners with four equivalent O(3)Ba4SrIn octahedra, corners with four equivalent O(2)Sr4In2 octahedra, edges with four equivalent O(3)Ba4SrIn octahedra, and edges with four equivalent O(4)BaSr4In octahedra. The corner-sharing octahedral tilt angles range from 14-44°. In the fourth O site, O(4) is bonded to one Ba(1), four equivalent Sr(2), and one In(2) atom to form distorted OBaSr4In octahedra that share corners with four equivalent O(4)BaSr4In octahedra, corners with eight equivalent O(2)Sr4In2 octahedra, edges with four equivalent O(3)Ba4SrIn 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°.
BaSr2In2O6 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. The Ba(1)-O(4) bond length is 2.52 Å. All Ba(1)-O(1) bond lengths are 3.05 Å. All Ba(1)-O(3) bond lengths are 2.99 Å. 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. All Sr(1)-O(1) bond lengths are 2.66 Å. All Sr(1)-O(2) bond lengths are 2.67 Å. 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. The Sr(2)-O(3) bond length is 2.47 Å. All Sr(2)-O(2) bond lengths are 3.01 Å. All Sr(2)-O(4) bond lengths are 2.98 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing InO5 square pyramids. The In(1)-O(3) bond length is 2.14 Å. All In(1)-O(1) bond lengths are 2.14 Å. In the second In site, In(2) is bonded to one O(4) and four equivalent O(2) atoms to form corner-sharing InO5 square pyramids. The In(2)-O(4) bond length is 2.09 Å. All In(2)-O(2) bond lengths are 2.13 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), and two equivalent In(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent In(2) atoms to form distorted OSr4In2 octahedra that share corners with two equivalent O(3)Ba4SrIn octahedra, corners with two equivalent O(2)Sr4In2 octahedra, corners with four equivalent O(4)BaSr4In 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 21-55°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Sr(2), and one In(1) atom to form distorted OBa4SrIn octahedra that share corners with four equivalent O(3)Ba4SrIn octahedra, corners with four equivalent O(2)Sr4In2 octahedra, edges with four equivalent O(3)Ba4SrIn octahedra, and edges with four equivalent O(4)BaSr4In octahedra. The corner-sharing octahedral tilt angles range from 14-44°. In the fourth O site, O(4) is bonded to one Ba(1), four equivalent Sr(2), and one In(2) atom to form distorted OBaSr4In octahedra that share corners with four equivalent O(4)BaSr4In octahedra, corners with eight equivalent O(2)Sr4In2 octahedra, edges with four equivalent O(3)Ba4SrIn 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°.