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Title: Materials Data on ZrSiRu by Materials Project

Abstract

ZrRuSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr2+ is bonded to five Si4- atoms to form distorted ZrSi5 square pyramids that share corners with ten equivalent ZrSi5 square pyramids, corners with six equivalent RuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with six equivalent RuSi4 tetrahedra. There are four shorter (2.75 Å) and one longer (2.79 Å) Zr–Si bond lengths. Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with six equivalent ZrSi5 square pyramids, corners with ten equivalent RuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with two equivalent RuSi4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.59 Å) Ru–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Zr2+ and six equivalent Ru2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Zr2+ and three equivalent Ru2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-7544
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; ZrSiRu; Ru-Si-Zr
OSTI Identifier:
1289411
DOI:
https://doi.org/10.17188/1289411

Citation Formats

The Materials Project. Materials Data on ZrSiRu by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289411.
The Materials Project. Materials Data on ZrSiRu by Materials Project. United States. doi:https://doi.org/10.17188/1289411
The Materials Project. 2020. "Materials Data on ZrSiRu by Materials Project". United States. doi:https://doi.org/10.17188/1289411. https://www.osti.gov/servlets/purl/1289411. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1289411,
title = {Materials Data on ZrSiRu by Materials Project},
author = {The Materials Project},
abstractNote = {ZrRuSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr2+ is bonded to five Si4- atoms to form distorted ZrSi5 square pyramids that share corners with ten equivalent ZrSi5 square pyramids, corners with six equivalent RuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with six equivalent RuSi4 tetrahedra. There are four shorter (2.75 Å) and one longer (2.79 Å) Zr–Si bond lengths. Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with six equivalent ZrSi5 square pyramids, corners with ten equivalent RuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with two equivalent RuSi4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.59 Å) Ru–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Zr2+ and six equivalent Ru2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Zr2+ and three equivalent Ru2+ atoms.},
doi = {10.17188/1289411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}