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Materials Data on GaAg(GeSe3)2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1695896· OSTI ID:1695896
AgGaGe2Se6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.67–2.97 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four GeSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.46 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.39–2.44 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.37–2.45 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the sixth Se2- site, Se2- 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:
1695896
Report Number(s):
mp-1224898
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Ag-Ga-Ge-Se
GaAg(GeSe3)2
crystal structure