Materials Data on Lu10Al4Ge11 by Materials Project

Abstract

Lu10Al4Ge11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.98–3.57 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Lu–Al bond lengths are 3.15 Å. There are a spread of Lu–Ge bond distances ranging from 2.97–3.01 Å. In the third Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Lu–Al bond lengths are 3.15 Å. There are a spread of Lu–Ge bond distances ranging from 2.95–3.00 Å. In the fourth Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and seven Ge atoms. Both Lu–Al bond lengths are 3.16 Å. There are a spread of Lu–Ge bond distances ranging from 2.95–3.53 Å. In the fifth Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Lu–Al bond lengths are 3.15 Å. There are a spread of Lu–Ge bond distances ranging from 2.97–3.01 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Lu and four Ge atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to four Lu and four Ge atoms. All Al–Ge bond lengths are 2.66 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded to eight Lu and four equivalent Ge atoms to form a mixture of distorted face and edge-sharing GeLu8Ge4 cuboctahedra. All Ge–Ge bond lengths are 2.72 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Lu and three Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom.