Materials Data on Hf7P4 by Materials Project
Hf7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.68 Å) and one longer (3.10 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing HfP5 trigonal bipyramids. There are one shorter (2.62 Å) and four longer (2.68 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.69–3.04 Å. In the fourth Hf site, Hf is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.57–2.71 Å. In the fifth Hf site, Hf is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Hf–P bond distances ranging from 2.61–2.87 Å. In the sixth Hf site, Hf is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.69–3.29 Å. In the seventh Hf site, Hf is bonded in a square co-planar geometry to four P atoms. There are two shorter (2.71 Å) and two longer (2.73 Å) Hf–P bond lengths. In the eighth Hf site, Hf is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.60 Å) and two longer (2.85 Å) Hf–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 7-coordinate geometry to nine Hf atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Hf atoms. In the third P site, P is bonded to seven Hf atoms to form a mixture of distorted edge and corner-sharing PHf7 pentagonal bipyramids. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Hf 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:
- 1193274
- Report Number(s):
- mp-18622
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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