Materials Data on Nb2B3 by Materials Project

Abstract

Nb2B3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing NbB12 cuboctahedra. There are a spread of Nb–B bond distances ranging from 2.45–2.52 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Nb–B bond distances ranging from 2.38–2.59 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six equivalent Nb+4.50+ and three B3- atoms. There is two shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Nb+4.50+ and three B3- atoms. Both B–B bond lengths are 1.85 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven Nb+4.50+ and two equivalent B3- atoms.