Materials Data on Gd3Ni19B10 by Materials Project

Abstract

GdGd2Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two gadolinium molecules and one Gd2Ni19B10 framework. In the Gd2Ni19B10 framework, Gd3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Gd–B bond distances ranging from 2.78–2.92 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 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 2.08–2.15 Å. In the third 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 2.06–2.16 Å. 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 (2.11 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 2.12–2.34 Å. In the sixth Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.04 Å) and two longer (2.12 Å) Ni–B bond lengths. In the seventh 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 (2.09 Å) and two longer (2.28 Å) Ni–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Gd3+, seven Ni+1.11+, and one B3- atom. The B–B bond length is 1.79 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Gd3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.03 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to one Gd3+ and eight Ni+1.11+ atoms.