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Materials Data on GaH6C2SeI3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1707690· OSTI ID:1707690
GaC2H6SeI3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four GaC2H6SeI3 clusters. Ga3+ is bonded in a tetrahedral geometry to one Se2- and three I1- atoms. The Ga–Se bond length is 2.54 Å. All Ga–I bond lengths are 2.56 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.97 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.97 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two C2- atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ga3+ 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:
1707690
Report Number(s):
mp-1201119
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
C-Ga-H-I-Se
GaH6C2SeI3
crystal structure