Materials Data on HfU3Sb5 by Materials Project
U3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U+3.67+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.16–3.28 Å. Hf4+ is bonded to six equivalent Sb3- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.93 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six equivalent U+3.67+ and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 3.09 Å. In the second Sb3- site, Sb3- is bonded to five equivalent U+3.67+ and two equivalent Hf4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbHf2U5 pentagonal bipyramids.
- 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:
- 1189247
- Report Number(s):
- mp-12890
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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