Materials Data on YbAlB4 by Materials Project

Abstract

YbAlB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Yb–B bond distances ranging from 2.62–2.75 Å. Al3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Al–B bond distances ranging from 2.25–2.37 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 Yb3+, two equivalent Al3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.78–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Al3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Yb3+, four equivalent Al3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Al3+, and three B+1.50- atoms.