Materials Data on TaB4W3 by Materials Project

Abstract

TaW3B4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ta5+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.36–2.53 Å. There are three inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.35–2.53 Å. In the second W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.34–2.60 Å. In the third W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.36–2.50 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ta5+, six W+2.33+, and two equivalent B3- atoms. Both B–B bond lengths are 1.88 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ta5+, five W+2.33+, and two equivalent B3- atoms. Both B–B bond lengths are 1.86 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ta5+, three W+2.33+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven W+2.33+ and two equivalent B3- atoms.