Materials Data on Ho8(AlGe3)3 by Materials Project

Abstract

Ho8(AlGe3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Ho–Al bond lengths are 3.19 Å. There are a spread of Ho–Ge bond distances ranging from 2.99–3.04 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Ho–Ge bond distances ranging from 3.02–3.60 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Al and seven Ge atoms. Both Ho–Al bond lengths are 3.20 Å. There are a spread of Ho–Ge bond distances ranging from 2.98–3.55 Å. In the fourth Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Ho–Al bond lengths are 3.19 Å. There are a spread of Ho–Ge bond distances ranging from 3.00–3.04 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Ho and four Ge atoms. There are two shorter (2.65 Å) and two longer (2.67 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Ge atoms. All Al–Ge bond lengths are 2.68 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.73 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Al, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Al, and one Ge atom. In the fifth Ge site, Ge is bonded to eight Ho and four equivalent Ge atoms to form a mixture of distorted edge and face-sharing GeHo8Ge4 cuboctahedra.