Materials Data on Tm4NiB13 by Materials Project

Abstract

Tm4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Tm–B bond distances ranging from 2.52–2.87 Å. Ni3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.16 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 Tm3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.08 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Tm3+ and three B+1.15- atoms. There is two shorter (1.76 Å) and one longer (1.87 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 Tm3+, one Ni3+, and four B+1.15- atoms. Both B–B bond lengths are 1.80 Å.