Ba2V3AlO7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing VO5 trigonal bipyramids. In the second V site, V(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Al(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent V(2) atoms to form a mixture of face, corner, and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent V(1), and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent V(1), and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one V(1), and one V(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°.
Ba2V3AlO7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate 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 2.80 Å. Both Ba(1)-O(2) bond lengths are 3.19 Å. Both Ba(1)-O(3) bond lengths are 3.06 Å. All Ba(1)-O(4) bond lengths are 2.79 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing VO5 trigonal bipyramids. The V(1)-O(4) bond length is 2.00 Å. Both V(1)-O(2) bond lengths are 1.95 Å. Both V(1)-O(3) bond lengths are 2.08 Å. In the second V site, V(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Both V(2)-O(1) bond lengths are 2.04 Å. Both V(2)-O(4) bond lengths are 2.06 Å. Al(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. All Al(1)-O(2) bond lengths are 2.38 Å. All Al(1)-O(3) bond lengths are 2.28 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent V(2) atoms to form a mixture of face, corner, and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent V(1), and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent V(1), and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one V(1), and one V(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°.