Materials Data on YbCrB4 by Materials Project

Abstract

YbCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb3+ is bonded in a 10-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Yb–B bond distances ranging from 2.60–2.75 Å. Cr3+ is bonded in a 11-coordinate geometry to one Cr3+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.33 Å. There are a spread of Cr–B bond distances ranging from 2.22–2.29 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 two equivalent Yb3+, four equivalent Cr3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.76 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.80 Å) and one longer (1.82 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 Yb3+, two equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.81 Å) and one longer (1.85 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 Cr3+, and three B+1.50- atoms.