Materials Data on UFeB4 by Materials Project

UFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. U3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.57–2.69 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 2.20–2.28 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 U3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.81 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.77 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 U3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.69 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 U3+, two equivalent Fe3+, and three B+1.50- atoms.