Materials Data on Cd2GaAgSe4 by Materials Project
Cd2AgGaSe4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with four equivalent GaSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are three shorter (2.64 Å) and one longer (2.71 Å) Ag–Se bond lengths. 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 three equivalent AgSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.61–2.72 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent AgSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.75 Å) Cd–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra, corners with four equivalent AgSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.57 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ag1+ and three Cd2+ atoms to form corner-sharing SeCd3Ag tetrahedra. In the second Se2- site, Se2- is bonded to three Cd2+ and one Ga3+ atom to form corner-sharing SeCd3Ga tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Ag1+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Ag1+, one Cd2+, and two equivalent Ga3+ atoms to form corner-sharing SeCdGa2Ag 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:
- 1698665
- Report Number(s):
- mp-1226972
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on CdGa(AgSe2)2 by Materials Project
Materials Data on InGa2(AgSe2)3 by Materials Project