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Title: Materials Data on Pr5P12Ru19 by Materials Project

Abstract

Pr5Ru19P12 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 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Pr–Ru bond distances ranging from 3.08–3.38 Å. There are four shorter (3.10 Å) and two longer (3.15 Å) Pr–P bond lengths. In the second Pr site, Pr 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 (3.18 Å) Pr–Ru bond lengths. All Pr–P bond lengths are 3.03 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent P atoms. All Ru–P bond lengths are 2.38 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 (2.86 Å) and four longer (2.91 Å) Ru–Ru bond lengths. There are one shorter (2.27 Å) and four longer (2.83 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to twomore » equivalent Pr, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.85 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 Pr, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.85 Å. There are a spread of Ru–P bond distances ranging from 2.38–2.44 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Pr, 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 2.34–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Pr and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ru atoms.« less

Publication Date:
Other Number(s):
mp-1205135
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Pr5P12Ru19; P-Pr-Ru
OSTI Identifier:
1710609
DOI:
https://doi.org/10.17188/1710609

Citation Formats

The Materials Project. Materials Data on Pr5P12Ru19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710609.
The Materials Project. Materials Data on Pr5P12Ru19 by Materials Project. United States. doi:https://doi.org/10.17188/1710609
The Materials Project. 2020. "Materials Data on Pr5P12Ru19 by Materials Project". United States. doi:https://doi.org/10.17188/1710609. https://www.osti.gov/servlets/purl/1710609. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1710609,
title = {Materials Data on Pr5P12Ru19 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr5Ru19P12 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 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Pr–Ru bond distances ranging from 3.08–3.38 Å. There are four shorter (3.10 Å) and two longer (3.15 Å) Pr–P bond lengths. In the second Pr site, Pr 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 (3.18 Å) Pr–Ru bond lengths. All Pr–P bond lengths are 3.03 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent P atoms. All Ru–P bond lengths are 2.38 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 (2.86 Å) and four longer (2.91 Å) Ru–Ru bond lengths. There are one shorter (2.27 Å) and four longer (2.83 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.85 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 Pr, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.85 Å. There are a spread of Ru–P bond distances ranging from 2.38–2.44 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Pr, 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 2.34–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Pr and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ru atoms.},
doi = {10.17188/1710609},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}