Materials Data on KCe2CuSe6 by Materials Project
KCuCe2Se6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. 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 3.42–3.47 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.10 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.15 Å. Cu3+ is bonded in a tetrahedral geometry to four Se2- atoms. All Cu–Se bond lengths are 2.39 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ce4+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Ce4+, and two Se2- atoms. There are one shorter (2.57 Å) and one longer (2.81 Å) Se–Se bond lengths. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ce4+, one Cu3+, and one Se2- 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:
- 1281575
- Report Number(s):
- mp-669330
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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