Materials Data on ErNiB4 by Materials Project

Abstract

ErNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.78 Å) and eight longer (2.83 Å) Er–B bond lengths. In the second Er3+ site, Er3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.76–2.86 Å. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.07 Å) and four longer (2.18 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.68 Å) and two longer (1.75 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Er3+, one Ni3+, and four B+1.50- atoms. There is one shorter (1.67 Å) and one longer (1.74 Å) B–B bond length.