Materials Data on UNiB4 by Materials Project

Abstract

UNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 12-coordinate geometry to sixteen B+1.50- atoms. There are twelve shorter (2.76 Å) and four longer (2.85 Å) U–B bond lengths. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.77 Å) and eight longer (2.83 Å) U–B bond lengths. Ni2+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.07 Å) and four longer (2.17 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 U4+, one Ni2+, and four B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.65–1.76 Å. In the second B+1.50- site, B+1.50- is bonded in a 1-coordinate geometry to four U4+, two equivalent Ni2+, and three B+1.50- atoms. The B–B bond length is 1.66 Å.