Materials Data on Hf5P7Pd9 by Materials Project
Hf5Pd9P7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 2.96–3.18 Å. There are a spread of Hf–P bond distances ranging from 2.62–2.78 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are two shorter (3.00 Å) and four longer (3.02 Å) Hf–Pd bond lengths. There are one shorter (2.61 Å) and four longer (2.69 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 2.92–3.21 Å. There are a spread of Hf–P bond distances ranging from 2.71–2.76 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Hf, two equivalent Pd, and four P atoms. Both Pd–Pd bond lengths are 2.96 Å. There are a spread of Pd–P bond distances ranging from 2.41–2.60 Å. In the second Pd site, Pd is bonded to four Hf, four Pd, and four P atoms to form a mixture of distorted face and corner-sharing PdHf4P4Pd4 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.43–2.74 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to five Hf, three Pd, and four P atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.47–2.56 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to six Hf and four P atoms. There are two shorter (2.47 Å) and two longer (2.50 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to three Hf, five Pd, and three P atoms. There are two shorter (2.48 Å) and one longer (2.54 Å) Pd–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Hf and six Pd atoms. In the second P site, P is bonded in a 7-coordinate geometry to four Hf and three Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Hf and five Pd atoms. In the fourth P site, P is bonded in a 3-coordinate geometry to three Hf and six Pd 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:
- 1204370
- Report Number(s):
- mp-29933
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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