Materials Data on Tb3Ni19B10 by Materials Project

Abstract

TbTb2Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two terbium molecules and one Tb2Ni19B10 framework. In the Tb2Ni19B10 framework, Tb3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Tb–B bond distances ranging from 2.79–2.92 Å. There are seven inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.26 Å. In the second Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.05 Å) and two longer (2.13 Å) Ni–B bond lengths. In the third Ni+1.11+ site, Ni+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.10 Å) and two longer (2.31 Å) Ni–B bond lengths. In the fourth Ni+1.11+ site, Ni+1.11+ 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 fifth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of distorted edge, corner, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.14–2.33 Å. In the sixth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of edge, corner, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.08–2.16 Å. In the seventh Ni+1.11+ site, Ni+1.11+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.17 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Tb3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.02 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Tb3+, seven Ni+1.11+, and one B3- atom. The B–B bond length is 1.81 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to one Tb3+ and eight Ni+1.11+ atoms.