U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr5Zr3(Ni4As3)4 by Materials Project
Abstract
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 Asmore »
- Publication Date:
- Other Number(s):
- mp-1196188
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Ni-Pr-Zr; Pr5Zr3(Ni4As3)4; crystal structure
- OSTI Identifier:
- 1653261
- DOI:
- https://doi.org/10.17188/1653261
Citation Formats
Materials Data on Pr5Zr3(Ni4As3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1653261.
Materials Data on Pr5Zr3(Ni4As3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1653261
2020.
"Materials Data on Pr5Zr3(Ni4As3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1653261. https://www.osti.gov/servlets/purl/1653261. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1653261,
title = {Materials Data on Pr5Zr3(Ni4As3)4 by Materials Project},
abstractNote = {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.},
doi = {10.17188/1653261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}