Materials Data on KAuCl4 by Materials Project
KAuCl4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.26–3.67 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.23–3.76 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.33 Å) Au–Cl bond lengths. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Au3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Au3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Au3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Au3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Au3+ 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:
- 1201392
- Report Number(s):
- mp-27181
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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