Materials Data on GdNiB4 by Materials Project

Abstract

GdNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.80–2.88 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.81 Å) and eight longer (2.86 Å) Gd–B bond lengths. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.09 Å) and four longer (2.20 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 Gd3+, one Ni3+, and four B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.69–1.76 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.70 Å.