Ba2VNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), one O(3), one O(6), three equivalent O(1), three equivalent O(4), and three equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one V(1)O6 octahedra, faces with three equivalent V(2)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(1), one O(4), one O(5), three equivalent O(2), three equivalent O(3), and three equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra, faces with three equivalent V(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Nb(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Nb(1), and one V(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Nb(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Nb(1), and one V(2) atom. In the fifth O site, O(5) is bonded to one Ba(2), three equivalent Ba(1), one Nb(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing OBa4NbV octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the sixth O site, O(6) is bonded to one Ba(1), three equivalent Ba(2), one Nb(1), and one V(1) atom to form a mixture of distorted corner and edge-sharing OBa4NbV octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
Ba2VNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), one O(3), one O(6), three equivalent O(1), three equivalent O(4), and three equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one V(1)O6 octahedra, faces with three equivalent V(2)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. The Ba(1)-O(2) bond length is 2.90 Å. The Ba(1)-O(3) bond length is 2.92 Å. The Ba(1)-O(6) bond length is 2.89 Å. There are a spread of Ba(1)-O(1) bond distances ranging from 2.88-2.92 Å. There are two shorter (2.91 Å) and one longer (2.92 Å) Ba(1)-O(4) bond length. There are two shorter (2.88 Å) and one longer (2.91 Å) Ba(1)-O(5) bond length. In the second Ba site, Ba(2) is bonded to one O(1), one O(4), one O(5), three equivalent O(2), three equivalent O(3), and three equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one V(2)O6 octahedra, faces with three equivalent V(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. The Ba(2)-O(1) bond length is 2.92 Å. The Ba(2)-O(4) bond length is 2.90 Å. The Ba(2)-O(5) bond length is 2.90 Å. There are a spread of Ba(2)-O(2) bond distances ranging from 2.89-2.94 Å. There are a spread of Ba(2)-O(3) bond distances ranging from 2.90-2.92 Å. There are a spread of Ba(2)-O(6) bond distances ranging from 2.88-2.92 Å. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Nb(1)-O(1) bond length is 2.05 Å. The Nb(1)-O(2) bond length is 2.01 Å. The Nb(1)-O(3) bond length is 1.97 Å. The Nb(1)-O(4) bond length is 2.14 Å. The Nb(1)-O(5) bond length is 2.06 Å. The Nb(1)-O(6) bond length is 2.00 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-2°. Both V(1)-O(2) bond lengths are 2.08 Å. Both V(1)-O(3) bond lengths are 2.10 Å. Both V(1)-O(6) bond lengths are 2.12 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. Both V(2)-O(1) bond lengths are 2.07 Å. Both V(2)-O(4) bond lengths are 1.97 Å. Both V(2)-O(5) bond lengths are 2.07 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Nb(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Nb(1), and one V(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Nb(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Nb(1), and one V(2) atom. In the fifth O site, O(5) is bonded to one Ba(2), three equivalent Ba(1), one Nb(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing OBa4NbV octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the sixth O site, O(6) is bonded to one Ba(1), three equivalent Ba(2), one Nb(1), and one V(1) atom to form a mixture of distorted corner and edge-sharing OBa4NbV octahedra. The corner-sharing octahedral tilt angles range from 0-2°.