Materials Data on Nb5B6 by Materials Project

Nb5B6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Nb+2.40+ sites. In the first Nb+2.40+ site, Nb+2.40+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing NbB12 cuboctahedra. There are eight shorter (2.47 Å) and four longer (2.50 Å) Nb–B bond lengths. In the second Nb+2.40+ site, Nb+2.40+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Nb–B bond distances ranging from 2.38–2.60 Å. In the third Nb+2.40+ site, Nb+2.40+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Nb–B bond distances ranging from 2.42–2.59 Å. There are three inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to seven Nb+2.40+ and two equivalent B2- atoms. Both B–B bond lengths are 1.85 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to seven Nb+2.40+ and two equivalent B2- atoms. Both B–B bond lengths are 1.88 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to six Nb+2.40+ and three B2- atoms. The B–B bond length is 1.82 Å.