U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr9(Ni13P6)2 by Materials Project
Abstract
Pr9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Pr–Ni bond distances ranging from 2.91–3.19 Å. All Pr–P bond lengths are 3.12 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Pr–Ni bond distances ranging from 3.02–3.14 Å. All Pr–P bond lengths are 3.00 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 2.99–3.12 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Pr–P bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent P atoms. All Ni–P bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ni atoms. All Ni–Ni bond lengthsmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1210265
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Pr9(Ni13P6)2; Ni-P-Pr
- OSTI Identifier:
- 1739487
- DOI:
- https://doi.org/10.17188/1739487
Citation Formats
The Materials Project. Materials Data on Pr9(Ni13P6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1739487.
The Materials Project. Materials Data on Pr9(Ni13P6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1739487
The Materials Project. 2020.
"Materials Data on Pr9(Ni13P6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1739487. https://www.osti.gov/servlets/purl/1739487. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1739487,
title = {Materials Data on Pr9(Ni13P6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Pr–Ni bond distances ranging from 2.91–3.19 Å. All Pr–P bond lengths are 3.12 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Pr–Ni bond distances ranging from 3.02–3.14 Å. All Pr–P bond lengths are 3.00 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 2.99–3.12 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Pr–P bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent P atoms. All Ni–P bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the third Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Pr, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.48 Å. The Ni–P bond length is 2.16 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Pr and eight Ni atoms. There are two shorter (2.39 Å) and two longer (2.52 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to six Pr, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.28 Å. In the seventh Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.36 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Pr, one Ni, and three P atoms. There are one shorter (2.24 Å) and two longer (2.36 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Pr and five Ni atoms.},
doi = {10.17188/1739487},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}