Materials Data on Pr5Zr3(Ni4As3)4 by Materials Project
Pr5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Pr–Ni bond distances ranging from 3.10–3.33 Å. There are two shorter (3.02 Å) and four longer (3.09 Å) Pr–As bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are three shorter (3.25 Å) and six longer (3.28 Å) Pr–Ni bond lengths. All Pr–As bond lengths are 3.06 Å. Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.81–3.03 Å. There are one shorter (2.64 Å) and four longer (2.81 Å) Zr–As bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Pr, two equivalent Zr, and four As atoms. All Ni–As bond lengths are 2.37 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three Pr, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.39–2.43 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Pr, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.44–2.54 Å. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Pr and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Pr, one Zr, and six Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Pr and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Pr, two equivalent Zr, and five Ni 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:
- 1653261
- Report Number(s):
- mp-1196188
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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