Ba3Nb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Ba(2) and four equivalent Nb(1) atoms to form a mixture of distorted corner, face, and edge-sharing BaBa4Nb4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 14-coordinate geometry to eight equivalent Ba(1) and six equivalent Nb(1) atoms. Nb(1) is bonded in a body-centered cubic geometry to six equivalent Ba(2) and eight equivalent Ba(1) atoms.
Ba3Nb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Ba(2) and four equivalent Nb(1) atoms to form a mixture of distorted corner, face, and edge-sharing BaBa4Nb4 tetrahedra. All Ba(1)-Ba(2) bond lengths are 3.86 Å. All Ba(1)-Nb(1) bond lengths are 3.86 Å. In the second Ba site, Ba(2) is bonded in a 14-coordinate geometry to eight equivalent Ba(1) and six equivalent Nb(1) atoms. All Ba(2)-Nb(1) bond lengths are 4.46 Å. Nb(1) is bonded in a body-centered cubic geometry to six equivalent Ba(2) and eight equivalent Ba(1) atoms.