Materials Data on Yb3Ni19B10 by Materials Project

Abstract

Yb3Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two ytterbium molecules and one Yb2Ni19B10 framework. In the Yb2Ni19B10 framework, Yb2+ is bonded in a 2-coordinate geometry to six B3- atoms. There are a spread of Yb–B bond distances ranging from 2.78–2.91 Å. There are seven inequivalent Ni+1.26+ sites. In the first Ni+1.26+ site, Ni+1.26+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.12 Å) Ni–B bond lengths. In the second Ni+1.26+ site, Ni+1.26+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.06 Å) and two longer (2.30 Å) Ni–B bond lengths. In the third Ni+1.26+ site, Ni+1.26+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.02 Å) and two longer (2.11 Å) Ni–B bond lengths. In the fourth Ni+1.26+ site, Ni+1.26+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.25 Å. In the fifth Ni+1.26+ site, Ni+1.26+ is bonded to four B3- atoms to form a mixture of distorted edge, face, and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.07–2.12 Å. In the sixth Ni+1.26+ site, Ni+1.26+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.14 Å. In the seventh Ni+1.26+ site, Ni+1.26+ is bonded to four B3- atoms to form a mixture of distorted edge, face, and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.12–2.33 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Yb2+ and eight Ni+1.26+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Yb2+, seven Ni+1.26+, and one B3- atom. The B–B bond length is 1.82 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, six Ni+1.26+, and one B3- atom. The B–B bond length is 2.01 Å.