Materials Data on ScNiB4 by Materials Project

Abstract

ScNiB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Sc–B bond distances ranging from 2.48–2.65 Å. Ni3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ni–B bond distances ranging from 2.15–2.25 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 Sc3+, two equivalent Ni3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.79 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sc3+, two equivalent Ni3+, and three B+1.50- atoms. Both B–B bond lengths are 1.71 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.74 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 Sc3+, two equivalent Ni3+, and three B+1.50- atoms.