Materials Data on Cs2ZrSe3 by Materials Project
Cs2ZrSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.18 Å. Zr4+ is bonded to five Se2- atoms to form distorted edge-sharing ZrSe5 trigonal bipyramids. There are one shorter (2.50 Å) and four longer (2.68 Å) Zr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to six equivalent Cs1+ and one Zr4+ atom. In the second Se2- site, Se2- is bonded to four equivalent Cs1+ and two equivalent Zr4+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCs4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 34–48°.
- 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:
- 1316735
- Report Number(s):
- mp-9856
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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