Materials Data on CdAg2SnSe4 by Materials Project
Ag2CdSnSe4 is Stannite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four AgSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.60–2.73 Å. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four AgSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.63–2.79 Å. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra, corners with two equivalent SnSe4 tetrahedra, and corners with eight AgSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.62–2.76 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra, corners with two equivalent SnSe4 tetrahedra, and corners with eight AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.57–2.73 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ag1+ and two equivalent Sn4+ atoms to form corner-sharing SeAg2Sn2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag1+, one Cd2+, and one Sn4+ atom to form corner-sharing SeCdAg2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two Ag1+ and two equivalent Cd2+ atoms to form corner-sharing SeCd2Ag2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent Ag1+, one Cd2+, and one Sn4+ atom to form corner-sharing SeCdAg2Sn 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:
- 1663461
- Report Number(s):
- mp-1226777
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Cd2GaAgSe4 by Materials Project
Materials Data on Ag2SnHgSe4 by Materials Project