Materials Data on Tb4NiB13 by Materials Project

Abstract

Tb4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb+3.25+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Tb–B bond distances ranging from 2.58–2.91 Å. Ni2+ 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 Tb+3.25+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.13 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Tb+3.25+ and three B+1.15- atoms. There is two shorter (1.79 Å) and one longer (1.95 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 Tb+3.25+, one Ni2+, and four B+1.15- atoms. Both B–B bond lengths are 1.82 Å.