Nb6BiSe8 crystallizes in the trigonal P-3 space group. Nb(1) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. Bi(1) is bonded in a distorted body-centered cubic geometry to two equivalent Bi(1) and six equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded to six equivalent Nb(1) atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent Nb(1) and one Bi(1) atom.
Nb6BiSe8 crystallizes in the trigonal P-3 space group. Nb(1) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. Both Nb(1)-Se(2) bond lengths are 2.72 Å. There are a spread of Nb(1)-Se(1) bond distances ranging from 2.60-2.83 Å. Bi(1) is bonded in a distorted body-centered cubic geometry to two equivalent Bi(1) and six equivalent Se(1) atoms. Both Bi(1)-Bi(1) bond lengths are 3.47 Å. All Bi(1)-Se(1) bond lengths are 3.29 Å. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded to six equivalent Nb(1) atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent Nb(1) and one Bi(1) atom.