Materials Data on Yb4NiB13 by Materials Project

Abstract

Yb4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Yb2+ is bonded in a 12-coordinate geometry to one Ni1+ and fifteen B+0.69- atoms. The Yb–Ni bond length is 2.65 Å. There are a spread of Yb–B bond distances ranging from 2.57–2.88 Å. Ni1+ is bonded to four equivalent Yb2+ and eight equivalent B+0.69- atoms to form distorted NiYb4B8 cuboctahedra that share corners with four equivalent BYb4B8 cuboctahedra and faces with two equivalent BYb4B8 cuboctahedra. All Ni–B bond lengths are 2.19 Å. There are three inequivalent B+0.69- sites. In the first B+0.69- site, B+0.69- is bonded to four equivalent Yb2+ and eight equivalent B+0.69- atoms to form BYb4B8 cuboctahedra that share corners with four equivalent NiYb4B8 cuboctahedra and faces with two equivalent NiYb4B8 cuboctahedra. All B–B bond lengths are 2.03 Å. In the second B+0.69- site, B+0.69- is bonded in a 3-coordinate geometry to six equivalent Yb2+ and three B+0.69- atoms. There is two shorter (1.82 Å) and one longer (1.91 Å) B–B bond length. In the third B+0.69- site, B+0.69- is bonded in a 9-coordinate geometry to four equivalent Yb2+, one Ni1+, and four B+0.69- atoms. Both B–B bond lengths are 1.79 Å.