Materials Data on Zr5Sb3C by Materials Project
Zr5CSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.60+ sites. In the first Zr+2.60+ site, Zr+2.60+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted face, edge, and corner-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Zr–Sb bond lengths are 2.96 Å. In the second Zr+2.60+ site, Zr+2.60+ is bonded in a 7-coordinate geometry to two equivalent C4- and five equivalent Sb3- atoms. Both Zr–C bond lengths are 2.37 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.33 Å. C4- is bonded to six equivalent Zr+2.60+ atoms to form face-sharing CZr6 octahedra. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.60+ 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:
- 1706962
- Report Number(s):
- mp-1105738
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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