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Materials Data on Cd2Ga2Se5 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1667183· OSTI ID:1667183
Cd2Ga2Se5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with five CdSe4 tetrahedra and corners with five GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.64–2.74 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with six GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.66–2.73 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.49 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and corners with six CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.45–2.48 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cd2+ and one Ga3+ atom to form corner-sharing SeCd3Ga tetrahedra. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ga3+ atom. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ 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:
1667183
Report Number(s):
mp-1227014
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Cd-Ga-Se
Cd2Ga2Se5
crystal structure