Ba2YTi3O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO5 square pyramids. In the second Ti site, Ti(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Ti(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.
Ba2YTi3O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. Both Ba(1)-O(1) bond lengths are 2.83 Å. Both Ba(1)-O(2) bond lengths are 3.01 Å. Both Ba(1)-O(3) bond lengths are 2.99 Å. All Ba(1)-O(4) bond lengths are 2.82 Å. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. All Y(1)-O(2) bond lengths are 2.50 Å. All Y(1)-O(3) bond lengths are 2.49 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO5 square pyramids. The Ti(1)-O(4) bond length is 2.21 Å. Both Ti(1)-O(2) bond lengths are 1.99 Å. Both Ti(1)-O(3) bond lengths are 2.01 Å. In the second Ti site, Ti(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Ti(2)-O(1) bond lengths are 2.01 Å. Both Ti(2)-O(4) bond lengths are 1.97 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Ti(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.