Materials Data on Nd5P12Ru19 by Materials Project
Nd5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Nd–Ru bond distances ranging from 3.07–3.37 Å. There are four shorter (3.08 Å) and two longer (3.13 Å) Nd–P bond lengths. In the second Nd site, Nd is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are three shorter (3.16 Å) and six longer (3.17 Å) Nd–Ru bond lengths. All Nd–P bond lengths are 3.02 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent P atoms. All Ru–P bond lengths are 2.36 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.85 Å) and four longer (2.91 Å) Ru–Ru bond lengths. There are one shorter (2.28 Å) and four longer (2.82 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.84 Å. There are two shorter (2.30 Å) and two longer (2.36 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Nd, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.84 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.42 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Nd, five Ru, and four P atoms. The Ru–Ru bond length is 2.73 Å. There are a spread of Ru–P bond distances ranging from 2.33–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Nd and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ru atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1693271
- Report Number(s):
- mp-1202750
- Country of Publication:
- United States
- Language:
- English
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