Materials Data on SmFeB4 by Materials Project

Abstract

SmFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Sm–B bond distances ranging from 2.63–2.74 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.22–2.31 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 Sm3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.90 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Sm3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.68 Å) and one longer (1.73 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sm3+, two equivalent Fe3+, and three B+1.50- atoms. The B–B bond length is 1.79 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sm3+, two equivalent Fe3+, and three B+1.50- atoms. The B–B bond length is 1.84 Å.