Materials Data on TbNiB4 by Materials Project

Abstract

TbNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Tb–B bond distances ranging from 2.78–2.88 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.80 Å) and eight longer (2.85 Å) Tb–B bond lengths. Ni2+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.08 Å) and four longer (2.19 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 Tb4+, one Ni2+, and four B+1.50- atoms. There is one shorter (1.69 Å) and three 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 Tb4+, two equivalent Ni2+, and three B+1.50- atoms. The B–B bond length is 1.70 Å.