Materials Data on Li2Ga2GeS6 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268100· OSTI ID:1268100

Li2Ga2GeS6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.51–2.73 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.34 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.27 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded to two equivalent Li1+, one Ga3+, and one Ge4+ atom to form corner-sharing SLi2GaGe tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Ga3+ 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: 1268100
• Report Number(s): mp-554782
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Ge-Li-S
Li2Ga2GeS6
crystal structure