Materials Data on YB4Mo by Materials Project

Abstract

YMoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Y–B bond distances ranging from 2.68–2.83 Å. Mo3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.37–2.41 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Mo3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Y3+, four equivalent Mo3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Mo3+, and three B+1.50- atoms. The B–B bond length is 1.86 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Y3+, two equivalent Mo3+, and three B+1.50- atoms. The B–B bond length is 1.78 Å.