Materials Data on Sr14Al8Ge3 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276246· OSTI ID:1276246

Sr14Al8Ge3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are seven inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to two Al and three equivalent Ge atoms. There are one shorter (3.43 Å) and one longer (3.44 Å) Sr–Al bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.29–3.35 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to three Al and two equivalent Ge atoms. There are a spread of Sr–Al bond distances ranging from 3.50–3.59 Å. There are one shorter (3.29 Å) and one longer (3.73 Å) Sr–Ge bond lengths. In the third Sr site, Sr is bonded to three Al and one Ge atom to form distorted SrAl3Ge tetrahedra that share a cornercorner with one SrGe6 octahedra and corners with two equivalent SrAl3Ge tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sr–Al bond distances ranging from 3.32–3.57 Å. The Sr–Ge bond length is 3.42 Å. In the fourth Sr site, Sr is bonded in a 6-coordinate geometry to five Al and one Ge atom. There are a spread of Sr–Al bond distances ranging from 3.36–3.55 Å. The Sr–Ge bond length is 3.28 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent Al and three equivalent Ge atoms. All Sr–Al bond lengths are 3.47 Å. All Sr–Ge bond lengths are 3.32 Å. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to six equivalent Al atoms. All Sr–Al bond lengths are 3.74 Å. In the seventh Sr site, Sr is bonded to six equivalent Ge atoms to form distorted corner-sharing SrGe6 octahedra. All Sr–Ge bond lengths are 3.54 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Sr and three Al atoms. There are two shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to six Sr and three Al atoms. There are two shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. In the fourth Al site, Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. Ge is bonded in a 9-coordinate geometry to nine Sr atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1276246
• Report Number(s): mp-571416
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ge-Sr
Sr14Al8Ge3
crystal structure