Materials Data on GaGeS4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1282703· OSTI ID:1282703

Ge(Ga)S4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S+1.75- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four S+1.75- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.30 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S+1.75- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra and corners with three GaS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.25 Å. In the second Ge4+ site, Ge4+ is bonded to four S+1.75- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra and corners with three GaS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.26 Å. There are eight inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the second S+1.75- site, S+1.75- is bonded in a water-like geometry to two Ga3+ atoms. In the third S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the fourth S+1.75- site, S+1.75- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the sixth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the seventh S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the eighth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom.

• 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: 1282703
• Report Number(s): mp-675437
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Ge-S
GaGeS4
crystal structure