Materials Data on Nb3B4W3 by Materials Project

Abstract

Nb3W3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Nb–B bond distances ranging from 2.47–2.52 Å. In the second Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.44 Å) and two longer (2.50 Å) Nb–B bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.41 Å) and two longer (2.49 Å) W–B bond lengths. In the second W2+ site, W2+ is bonded in a hexagonal planar geometry to six B3- atoms. There are four shorter (2.39 Å) and two longer (2.47 Å) W–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Nb2+, six W2+, and one B3- atom. The B–B bond length is 1.90 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four Nb2+, four equivalent W2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four Nb2+, four W2+, and one B3- atom. The B–B bond length is 1.95 Å.