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Title: Materials Data on P3Ru by Materials Project

Abstract

RuP3 is Hausmannite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to six P+0.67- atoms to form RuP6 octahedra that share corners with five equivalent RuP6 octahedra, corners with nine PP3Ru tetrahedra, and edges with two equivalent RuP6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Ru–P bond distances ranging from 2.36–2.42 Å. In the second Ru2+ site, Ru2+ is bonded to six P+0.67- atoms to form RuP6 octahedra that share corners with five equivalent RuP6 octahedra, corners with eleven PPRu3 tetrahedra, and an edgeedge with one RuP6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Ru–P bond distances ranging from 2.31–2.42 Å. There are six inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded to three Ru2+ and one P+0.67- atom to form distorted PPRu3 tetrahedra that share a cornercorner with one RuP6 octahedra, corners with fifteen PP3Ru tetrahedra, and an edgeedge with one PPRu3 tetrahedra. The corner-sharing octahedral tilt angles are 70°. The P–P bond length is 2.22 Å. In the second P+0.67- site, P+0.67-more » is bonded to one Ru2+ and three P+0.67- atoms to form distorted PP3Ru tetrahedra that share corners with five RuP6 octahedra and corners with nine PPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 58–72°. There are a spread of P–P bond distances ranging from 2.21–2.24 Å. In the third P+0.67- site, P+0.67- is bonded to one Ru2+ and three P+0.67- atoms to form PP3Ru tetrahedra that share corners with six RuP6 octahedra and corners with eight PPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–82°. The P–P bond length is 2.22 Å. In the fourth P+0.67- site, P+0.67- is bonded to three Ru2+ and one P+0.67- atom to form PPRu3 tetrahedra that share a cornercorner with one RuP6 octahedra, corners with fifteen PPRu3 tetrahedra, and an edgeedge with one PPRu3 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the fifth P+0.67- site, P+0.67- is bonded to two Ru2+ and two P+0.67- atoms to form PP2Ru2 tetrahedra that share corners with four RuP6 octahedra and corners with twelve PPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 66–77°. There are one shorter (2.20 Å) and one longer (2.22 Å) P–P bond lengths. In the sixth P+0.67- site, P+0.67- is bonded to two equivalent Ru2+ and two P+0.67- atoms to form PP2Ru2 tetrahedra that share corners with three RuP6 octahedra, corners with eleven PPRu3 tetrahedra, and an edgeedge with one PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°.« less

Authors:
Publication Date:
Other Number(s):
mp-28400
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; P3Ru; P-Ru
OSTI Identifier:
1202520
DOI:
https://doi.org/10.17188/1202520

Citation Formats

The Materials Project. Materials Data on P3Ru by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202520.
The Materials Project. Materials Data on P3Ru by Materials Project. United States. doi:https://doi.org/10.17188/1202520
The Materials Project. 2020. "Materials Data on P3Ru by Materials Project". United States. doi:https://doi.org/10.17188/1202520. https://www.osti.gov/servlets/purl/1202520. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202520,
title = {Materials Data on P3Ru by Materials Project},
author = {The Materials Project},
abstractNote = {RuP3 is Hausmannite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to six P+0.67- atoms to form RuP6 octahedra that share corners with five equivalent RuP6 octahedra, corners with nine PP3Ru tetrahedra, and edges with two equivalent RuP6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Ru–P bond distances ranging from 2.36–2.42 Å. In the second Ru2+ site, Ru2+ is bonded to six P+0.67- atoms to form RuP6 octahedra that share corners with five equivalent RuP6 octahedra, corners with eleven PPRu3 tetrahedra, and an edgeedge with one RuP6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Ru–P bond distances ranging from 2.31–2.42 Å. There are six inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded to three Ru2+ and one P+0.67- atom to form distorted PPRu3 tetrahedra that share a cornercorner with one RuP6 octahedra, corners with fifteen PP3Ru tetrahedra, and an edgeedge with one PPRu3 tetrahedra. The corner-sharing octahedral tilt angles are 70°. The P–P bond length is 2.22 Å. In the second P+0.67- site, P+0.67- is bonded to one Ru2+ and three P+0.67- atoms to form distorted PP3Ru tetrahedra that share corners with five RuP6 octahedra and corners with nine PPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 58–72°. There are a spread of P–P bond distances ranging from 2.21–2.24 Å. In the third P+0.67- site, P+0.67- is bonded to one Ru2+ and three P+0.67- atoms to form PP3Ru tetrahedra that share corners with six RuP6 octahedra and corners with eight PPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–82°. The P–P bond length is 2.22 Å. In the fourth P+0.67- site, P+0.67- is bonded to three Ru2+ and one P+0.67- atom to form PPRu3 tetrahedra that share a cornercorner with one RuP6 octahedra, corners with fifteen PPRu3 tetrahedra, and an edgeedge with one PPRu3 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the fifth P+0.67- site, P+0.67- is bonded to two Ru2+ and two P+0.67- atoms to form PP2Ru2 tetrahedra that share corners with four RuP6 octahedra and corners with twelve PPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 66–77°. There are one shorter (2.20 Å) and one longer (2.22 Å) P–P bond lengths. In the sixth P+0.67- site, P+0.67- is bonded to two equivalent Ru2+ and two P+0.67- atoms to form PP2Ru2 tetrahedra that share corners with three RuP6 octahedra, corners with eleven PPRu3 tetrahedra, and an edgeedge with one PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°.},
doi = {10.17188/1202520},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}