Materials Data on ScFeB4 by Materials Project
ScFeB4 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 2.47–2.62 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 2.13–2.23 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 Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.80 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sc3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.69 Å) and one longer (1.70 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four equivalent Fe3+, and three B+1.50- atoms. Both B–B bond lengths are 1.70 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sc3+, two equivalent Fe3+, and three B+1.50- atoms.