Nb3Se4 crystallizes in the hexagonal P6_3/m space group. Nb(1) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four 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 4-coordinate geometry to four equivalent Nb(1) atoms.
Nb3Se4 crystallizes in the hexagonal P6_3/m 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 2.74 Å. There are a spread of Nb(1)-Se(1) bond distances ranging from 2.60-2.82 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 4-coordinate geometry to four equivalent Nb(1) atoms.