Materials Data on KFeCl4 by Materials Project
KFeCl4 crystallizes in the monoclinic P2_1 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 3.30–3.84 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.78 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.20–2.22 Å. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.20–2.22 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Fe3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Fe3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Fe3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ 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:
- 1202546
- Report Number(s):
- mp-28435
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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