Materials Data on ErCrB4 by Materials Project

Abstract

ErCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.58–2.72 Å. Cr3+ is bonded in a 10-coordinate geometry to one Cr3+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.36 Å. There are a spread of Cr–B bond distances ranging from 2.24–2.30 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 Er3+, two equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and two longer (1.81 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Cr3+, and three B+1.50- atoms. The B–B bond length is 1.79 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.73 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 two equivalent Er3+, four equivalent Cr3+, and three B+1.50- atoms. The B–B bond length is 1.71 Å.