Materials Data on Pr4In8Ni7 by Materials Project
Pr4Ni7In8 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Ni and six In atoms. There are two shorter (2.85 Å) and four longer (3.42 Å) Pr–Ni bond lengths. There are four shorter (3.42 Å) and two longer (3.48 Å) Pr–In bond lengths. In the second Pr site, Pr is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.86 Å) and two longer (3.15 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.33–3.50 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to ten Ni and eight In atoms. There are a spread of Pr–Ni bond distances ranging from 3.12–3.28 Å. There are a spread of Pr–In bond distances ranging from 3.32–3.56 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Ni, and four In atoms. All Ni–Ni bond lengths are 2.56 Å. There are two shorter (2.72 Å) and two longer (2.82 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Pr, one Ni, and five In atoms. The Ni–Ni bond length is 2.40 Å. There are a spread of Ni–In bond distances ranging from 2.62–2.91 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Pr, one Ni, and five In atoms. The Ni–Ni bond length is 2.81 Å. There are a spread of Ni–In bond distances ranging from 2.60–2.68 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to three Pr, four Ni, and three In atoms. The Ni–Ni bond length is 2.61 Å. There are one shorter (2.48 Å) and two longer (2.66 Å) Ni–In bond lengths. There are seven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Pr, two equivalent Ni, and six In atoms. There are a spread of In–In bond distances ranging from 3.03–3.31 Å. In the second In site, In is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Ni, and four In atoms. Both In–In bond lengths are 3.02 Å. In the third In site, In is bonded in a 12-coordinate geometry to five Pr, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.10–3.19 Å. In the fourth In site, In is bonded to four equivalent Pr, four equivalent Ni, and four equivalent In atoms to form distorted face-sharing InPr4In4Ni4 cuboctahedra. In the fifth In site, In is bonded to four equivalent Pr and eight Ni atoms to form distorted face-sharing InPr4Ni8 cuboctahedra. In the sixth In site, In is bonded in a 12-coordinate geometry to five Pr, six Ni, and one In atom. In the seventh In site, In is bonded in a distorted water-like geometry to four Pr, two equivalent Ni, and six In 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:
- 1698701
- Report Number(s):
- mp-1200597
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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