Materials Data on Y4NiB13 by Materials Project

Abstract

Y4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Y–B bond distances ranging from 2.57–2.91 Å. Ni3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.19 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Y3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.12 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Y3+ and three B+1.15- atoms. There is two shorter (1.79 Å) and one longer (1.93 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Y3+, one Ni3+, and four B+1.15- atoms. Both B–B bond lengths are 1.81 Å.