Materials Data on SmNiB4 by Materials Project

Abstract

SmNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.83 Å) and eight longer (2.88 Å) Sm–B bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Sm–B bond distances ranging from 2.81–2.90 Å. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.10 Å) and four longer (2.22 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 Sm3+, two equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Sm3+, one Ni3+, and four B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.77 Å) B–B bond length.