Materials Data on PrNiB4 by Materials Project

Abstract

PrNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Pr–B bond distances ranging from 2.85–2.93 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.86 Å) and eight longer (2.91 Å) Pr–B bond lengths. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.12 Å) and four longer (2.24 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 Pr3+, one Ni3+, and four B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.78 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Pr3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.74 Å.