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Title: Materials Data on P4Ru by Materials Project

Abstract

RuP4 is Hausmannite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six P1- atoms to form RuP6 octahedra that share corners with two equivalent RuP6 octahedra, corners with fourteen PP3Ru tetrahedra, and an edgeedge with one RuP6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ru–P bond distances ranging from 2.33–2.42 Å. In the second Ru4+ site, Ru4+ is bonded to six P1- atoms to form RuP6 octahedra that share corners with four equivalent RuP6 octahedra and corners with fourteen PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ru–P bond distances ranging from 2.37–2.40 Å. There are six inequivalent P1- sites. In the first P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with five RuP6 octahedra and corners with nine PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 60–80°. There are a spread of P–P bond distances ranging from 2.17–2.31 Å. In the second P1- site, P1- is bonded to two Ru4+ and two P1-more » atoms to form PP2Ru2 tetrahedra that share corners with two RuP6 octahedra and corners with fourteen PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 65–72°. The P–P bond length is 2.19 Å. In the third P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with five RuP6 octahedra and corners with nine PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 51–79°. There are one shorter (2.22 Å) and one longer (2.31 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded to two Ru4+ and two P1- atoms to form PP2Ru2 tetrahedra that share corners with two equivalent RuP6 octahedra and corners with fourteen PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. The P–P bond length is 2.23 Å. In the fifth P1- site, P1- is bonded to two equivalent Ru4+ and two P1- atoms to form PP2Ru2 tetrahedra that share corners with three RuP6 octahedra, corners with eleven PP3Ru tetrahedra, and an edgeedge with one PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 60–71°. The P–P bond length is 2.21 Å. In the sixth P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with four RuP6 octahedra and corners with ten PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 44–78°. The P–P bond length is 2.22 Å.« less

Publication Date:
Other Number(s):
mp-27173
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; P4Ru; P-Ru
OSTI Identifier:
1201385
DOI:
10.17188/1201385

Citation Formats

The Materials Project. Materials Data on P4Ru by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201385.
The Materials Project. Materials Data on P4Ru by Materials Project. United States. doi:10.17188/1201385.
The Materials Project. 2020. "Materials Data on P4Ru by Materials Project". United States. doi:10.17188/1201385. https://www.osti.gov/servlets/purl/1201385. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1201385,
title = {Materials Data on P4Ru by Materials Project},
author = {The Materials Project},
abstractNote = {RuP4 is Hausmannite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six P1- atoms to form RuP6 octahedra that share corners with two equivalent RuP6 octahedra, corners with fourteen PP3Ru tetrahedra, and an edgeedge with one RuP6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ru–P bond distances ranging from 2.33–2.42 Å. In the second Ru4+ site, Ru4+ is bonded to six P1- atoms to form RuP6 octahedra that share corners with four equivalent RuP6 octahedra and corners with fourteen PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ru–P bond distances ranging from 2.37–2.40 Å. There are six inequivalent P1- sites. In the first P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with five RuP6 octahedra and corners with nine PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 60–80°. There are a spread of P–P bond distances ranging from 2.17–2.31 Å. In the second P1- site, P1- is bonded to two Ru4+ and two P1- atoms to form PP2Ru2 tetrahedra that share corners with two RuP6 octahedra and corners with fourteen PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 65–72°. The P–P bond length is 2.19 Å. In the third P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with five RuP6 octahedra and corners with nine PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 51–79°. There are one shorter (2.22 Å) and one longer (2.31 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded to two Ru4+ and two P1- atoms to form PP2Ru2 tetrahedra that share corners with two equivalent RuP6 octahedra and corners with fourteen PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. The P–P bond length is 2.23 Å. In the fifth P1- site, P1- is bonded to two equivalent Ru4+ and two P1- atoms to form PP2Ru2 tetrahedra that share corners with three RuP6 octahedra, corners with eleven PP3Ru tetrahedra, and an edgeedge with one PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 60–71°. The P–P bond length is 2.21 Å. In the sixth P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with four RuP6 octahedra and corners with ten PP3Ru tetrahedra. The corner-sharing octahedra tilt angles range from 44–78°. The P–P bond length is 2.22 Å.},
doi = {10.17188/1201385},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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