Materials Data on NdNiB4 by Materials Project
NdNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Nd–B bond distances ranging from 2.84–2.91 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.85 Å) and eight longer (2.89 Å) Nd–B bond lengths. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.11 Å) and four longer (2.23 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 Nd3+, one Ni3+, and four B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.77 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Nd3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.73 Å.