Materials Data on CdGa(AgSe2)2 by Materials Project
CdGa(AgSe2)2 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ag+1.50+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.61–2.69 Å. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are three shorter (2.68 Å) and one longer (2.71 Å) Cd–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.44–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag+1.50+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag+1.50+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Ag+1.50+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra.
- 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:
- 1684470
- Report Number(s):
- mp-1213864
- Country of Publication:
- United States
- Language:
- English
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