Materials Data on K3AuSe13 by Materials Project
K3AuSe13 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.62- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.70 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+0.62- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.78 Å. Au5+ is bonded in a square co-planar geometry to four Se+0.62- atoms. All Au–Se bond lengths are 2.53 Å. There are seven inequivalent Se+0.62- sites. In the first Se+0.62- site, Se+0.62- is bonded in a 4-coordinate geometry to two equivalent K1+, one Au5+, and one Se+0.62- atom. The Se–Se bond length is 2.39 Å. In the second Se+0.62- site, Se+0.62- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.41 Å. In the third Se+0.62- site, Se+0.62- is bonded in a distorted see-saw-like geometry to two K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.39 Å. In the fourth Se+0.62- site, Se+0.62- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.37 Å. In the fifth Se+0.62- site, Se+0.62- is bonded in a 5-coordinate geometry to four K1+ and one Se+0.62- atom. In the sixth Se+0.62- site, Se+0.62- is bonded in a 3-coordinate geometry to one K1+, one Au5+, and one Se+0.62- atom. The Se–Se bond length is 2.38 Å. In the seventh Se+0.62- site, Se+0.62- is bonded in a 2-coordinate geometry to two equivalent Se+0.62- atoms.
- 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:
- 1202700
- Report Number(s):
- mp-28606
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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