Materials Data on Hf3AlGe5 by Materials Project

Abstract

Hf3AlGe5 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.78–3.20 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Hf–Al bond lengths are 2.92 Å. There are a spread of Hf–Ge bond distances ranging from 2.75–3.12 Å. In the third Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Hf–Al bond lengths are 2.93 Å. There are a spread of Hf–Ge bond distances ranging from 2.74–3.06 Å. In the fourth Hf site, Hf is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.78–3.20 Å. In the fifth Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Hf–Al bond lengths are 2.95 Å. There are a spread of Hf–Ge bond distances ranging from 2.74–3.05 Å. In the sixth Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Hf–Al bond lengths are 2.94 Å. There are a spread of Hf–Ge bond distances ranging from 2.75–3.11 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. All Al–Ge bond lengths are 2.69 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. All Al–Ge bond lengths are 2.69 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded to four Hf and four equivalent Al atoms to form a mixture of distorted corner and face-sharing GeHf4Al4 hexagonal bipyramids. In the third Ge site, Ge is bonded to four Hf and four equivalent Al atoms to form a mixture of distorted corner and face-sharing GeHf4Al4 hexagonal bipyramids. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the eighth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. In the ninth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. In the tenth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms.