Materials Data on ErFeB4 by Materials Project

Abstract

ErFeB4 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 2.56–2.68 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.18–2.27 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 Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.71 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 Er3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.66 Å) and one longer (1.71 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 Er3+, two equivalent Fe3+, and three B+1.50- atoms.