Materials Data on K3Ta2Ag3Se8 by Materials Project
K3Ta2Ag3Se8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.60 Å. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.50–3.80 Å. Ta5+ is bonded to four Se2- atoms to form TaSe4 tetrahedra that share edges with three AgSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.42–2.46 Å. 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 equivalent AgSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.69 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.66–2.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and two Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ta5+, and two Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Ta5+, and one Ag1+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1276953
- Report Number(s):
- mp-582161
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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