Materials Data on CeNiB4 by Materials Project
CeNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Ce–B bond distances ranging from 2.82–2.89 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.82 Å) and eight longer (2.87 Å) Ce–B bond lengths. Ni2+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.11 Å) and four longer (2.21 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 Ce4+, one Ni2+, and four B+1.50- atoms. There is one shorter (1.70 Å) and three longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Ce4+, two equivalent Ni2+, and three B+1.50- atoms. The B–B bond length is 1.70 Å.