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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaB4W3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3B4W3 by Materials Project

Ta3W3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to six W and four B atoms. There are a spread of Ta–W bond distances ranging from 2.77–2.80 Å. There are a spread of Ta–B bond distances ranging from 2.47–2.50 Å. In the second Ta site, Ta is bonded in a distorted hexagonal planar geometry to six B atoms. There are four shorter (2.42 Å) and two longer (2.48 Å) Ta–B bond lengths. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to four equivalent Ta and six B atoms. There are four shorter (2.43 Å) and two longer (2.47 Å) W–B bond lengths. In the second W site, W is bonded in a 10-coordinate geometry to four equivalent Ta and six B atoms. There are a spread of W–B bond distances ranging from 2.39–2.47 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two equivalent Ta, six W, and one B atom. The B–B bond length is 1.93 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Ta, four equivalent W, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to four Ta, four W, and one B atom. The B–B bond length is 1.96 Å.

36 MATERIALS SCIENCE↗