BaVO3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent V(3)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra, faces with three equivalent V(1)O6 octahedra, and faces with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with nine equivalent Ba(2)O12 cuboctahedra, corners with three equivalent V(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with three equivalent V(3)O6 octahedra, and faces with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the third Ba site, Ba(3) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent V(3)O6 octahedra, and faces with six equivalent V(2)O6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent V(3)O6 octahedra. In the second V site, V(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted VO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent V(2)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(2), two equivalent Ba(3), and two equivalent V(2) atoms.
BaVO3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent V(3)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra, faces with three equivalent V(1)O6 octahedra, and faces with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ba(1)-O(2) bond lengths are 2.94 Å. There are six shorter (2.89 Å) and three longer (2.93 Å) Ba(1)-O(1) bond lengths. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with nine equivalent Ba(2)O12 cuboctahedra, corners with three equivalent V(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with three equivalent V(3)O6 octahedra, and faces with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Ba(2)-O(1) bond lengths are 2.88 Å. All Ba(2)-O(3) bond lengths are 2.98 Å. All Ba(2)-O(2) bond lengths are 2.89 Å. In the third Ba site, Ba(3) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent V(3)O6 octahedra, and faces with six equivalent V(2)O6 octahedra. All Ba(3)-O(2) bond lengths are 2.88 Å. All Ba(3)-O(3) bond lengths are 2.89 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent V(3)O6 octahedra. All V(1)-O(1) bond lengths are 1.91 Å. In the second V site, V(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. All V(2)-O(2) bond lengths are 2.10 Å. All V(2)-O(3) bond lengths are 1.99 Å. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted VO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent V(2)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. All V(3)-O(1) bond lengths are 2.08 Å. All V(3)-O(2) bond lengths are 1.89 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(2), two equivalent Ba(3), and two equivalent V(2) atoms.