Ba2VNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1); two O(2,2); two O(3,3); two O(4,4); two equivalent O(5); and two O(6,6) atoms to form BaO12 cuboctahedra that share corners with twelve Ba(1,1)O12 cuboctahedra; faces with six Ba(1,1)O12 cuboctahedra; faces with two equivalent Nb(1)O6 octahedra; faces with two equivalent Nb(2)O6 octahedra; faces with two equivalent V(1)O6 octahedra; and faces with two V(2,2)O6 octahedra. In the second Ba site, Ba(1) is bonded to two equivalent O(1); two O(2,2); two O(3,3); two O(4,4); two equivalent O(5); and two O(6,6) atoms to form BaO12 cuboctahedra that share corners with twelve Ba(1,1)O12 cuboctahedra; faces with six Ba(1,1)O12 cuboctahedra; faces with two equivalent Nb(1)O6 octahedra; faces with two equivalent Nb(2)O6 octahedra; faces with two equivalent V(1)O6 octahedra; and faces with two V(2,2)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1); two O(3,3); and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two V(2,2)O6 octahedra; corners with four equivalent V(1)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent V(1)O6 octahedra; corners with four V(2,2)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1); two O(4,4); and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra; corners with four equivalent Nb(1)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second V site, V(2) 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 two equivalent Nb(1)O6 octahedra; corners with four equivalent Nb(2)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third V site, V(2) 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 two equivalent Nb(1)O6 octahedra; corners with four equivalent Nb(2)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. In the third O site, O(2) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. In the fourth O site, O(3) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(2) atom. In the fifth O site, O(4) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(1) atom. In the sixth O site, O(3) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(2) atom. In the seventh O site, O(4) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(1) atom. In the eighth O site, O(5) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(1) atom. In the ninth O site, O(6) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. In the tenth O site, O(6) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom.
Ba2VNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1); two O(2,2); two O(3,3); two O(4,4); two equivalent O(5); and two O(6,6) atoms to form BaO12 cuboctahedra that share corners with twelve Ba(1,1)O12 cuboctahedra; faces with six Ba(1,1)O12 cuboctahedra; faces with two equivalent Nb(1)O6 octahedra; faces with two equivalent Nb(2)O6 octahedra; faces with two equivalent V(1)O6 octahedra; and faces with two V(2,2)O6 octahedra. There is one shorter (2.90 Å) and one longer (2.91 Å) Ba(1)-O(1) bond length. Both Ba(1)-O(2,2) bond lengths are 2.90 Å. There is one shorter (2.90 Å) and one longer (2.92 Å) Ba(1)-O(3,3) bond length. Both Ba(1)-O(4,4) bond lengths are 2.92 Å. There is one shorter (2.90 Å) and one longer (2.91 Å) Ba(1)-O(5) bond length. Both Ba(1)-O(6,6) bond lengths are 2.90 Å. In the second Ba site, Ba(1) is bonded to two equivalent O(1); two O(2,2); two O(3,3); two O(4,4); two equivalent O(5); and two O(6,6) atoms to form BaO12 cuboctahedra that share corners with twelve Ba(1,1)O12 cuboctahedra; faces with six Ba(1,1)O12 cuboctahedra; faces with two equivalent Nb(1)O6 octahedra; faces with two equivalent Nb(2)O6 octahedra; faces with two equivalent V(1)O6 octahedra; and faces with two V(2,2)O6 octahedra. There is one shorter (2.90 Å) and one longer (2.91 Å) Ba(1)-O(1) bond length. Both Ba(1)-O(2,2) bond lengths are 2.91 Å. There is one shorter (2.91 Å) and one longer (2.93 Å) Ba(1)-O(3,3) bond length. Both Ba(1)-O(4,4) bond lengths are 2.91 Å. There is one shorter (2.90 Å) and one longer (2.91 Å) Ba(1)-O(5) bond length. There is one shorter (2.90 Å) and one longer (2.91 Å) Ba(1)-O(6,6) bond length. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1); two O(3,3); and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two V(2,2)O6 octahedra; corners with four equivalent V(1)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Nb(1)-O(1) bond lengths are 2.04 Å. Both Nb(1)-O(3,3) bond lengths are 2.04 Å. Both Nb(1)-O(5) bond lengths are 2.02 Å. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent V(1)O6 octahedra; corners with four V(2,2)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Nb(2)-O(2) bond lengths are 2.03 Å. Both Nb(2)-O(4) bond lengths are 2.04 Å. Both Nb(2)-O(6) bond lengths are 2.04 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1); two O(4,4); and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra; corners with four equivalent Nb(1)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both V(1)-O(1) bond lengths are 2.09 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) V(1)-O(4,4) bond length. Both V(1)-O(5) bond lengths are 2.10 Å. In the second V site, V(2) 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 two equivalent Nb(1)O6 octahedra; corners with four equivalent Nb(2)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both V(2)-O(2) bond lengths are 2.10 Å. Both V(2)-O(3) bond lengths are 2.05 Å. Both V(2)-O(6) bond lengths are 2.09 Å. In the third V site, V(2) 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 two equivalent Nb(1)O6 octahedra; corners with four equivalent Nb(2)O6 octahedra; and faces with eight Ba(1,1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both V(2)-O(2) bond lengths are 2.10 Å. Both V(2)-O(3) bond lengths are 2.04 Å. Both V(2)-O(6) bond lengths are 2.09 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. In the third O site, O(2) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. The O(2)-Nb(2) bond length is 2.03 Å. In the fourth O site, O(3) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(2) atom. In the fifth O site, O(4) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(1) atom. In the sixth O site, O(3) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(2) atom. In the seventh O site, O(4) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(1) atom. The O(4)-Nb(2) bond length is 2.04 Å. In the eighth O site, O(5) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(1); and one V(1) atom. In the ninth O site, O(6) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. In the tenth O site, O(6) is bonded in a distorted linear geometry to four Ba(1,1); one Nb(2); and one V(2) atom. The O(6)-Nb(2) bond length is 2.04 Å.