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Title: Materials Data on ZrCoSi by Materials Project

Abstract

ZrCoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.90–2.92 Å. In the second Zr2+ site, Zr2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.85–3.01 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.34–2.45 Å. In the second Co2+ site, Co2+ is bonded in a distorted linear geometry to two equivalent Si4- atoms. There are one shorter (2.44 Å) and one longer (2.54 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Zr2+ and six Co2+ atoms to form SiZr6Co6 cuboctahedra that share corners with fourteen SiZr6Co6 cuboctahedra, edges with six SiZr6Co6 cuboctahedra, and faces with four equivalent SiZr6Co2Si4 cuboctahedra. In the second Si4- site, Si4- is bonded to six Zr2+, two equivalent Co2+, and fourmore » Si4- atoms to form distorted SiZr6Co2Si4 cuboctahedra that share corners with eight SiZr6Co2Si4 cuboctahedra, edges with two equivalent SiZr6Co2Si4 cuboctahedra, and faces with ten SiZr6Co6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.46–2.60 Å. In the third Si4- site, Si4- is bonded to six Zr2+, two equivalent Co2+, and four equivalent Si4- atoms to form SiZr6Co2Si4 cuboctahedra that share corners with six SiZr6Co6 cuboctahedra, edges with six SiZr6Co6 cuboctahedra, and faces with eight equivalent SiZr6Co2Si4 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1215304
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; ZrCoSi; Co-Si-Zr
OSTI Identifier:
1711989
DOI:
https://doi.org/10.17188/1711989

Citation Formats

The Materials Project. Materials Data on ZrCoSi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711989.
The Materials Project. Materials Data on ZrCoSi by Materials Project. United States. doi:https://doi.org/10.17188/1711989
The Materials Project. 2020. "Materials Data on ZrCoSi by Materials Project". United States. doi:https://doi.org/10.17188/1711989. https://www.osti.gov/servlets/purl/1711989. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1711989,
title = {Materials Data on ZrCoSi by Materials Project},
author = {The Materials Project},
abstractNote = {ZrCoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.90–2.92 Å. In the second Zr2+ site, Zr2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.85–3.01 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.34–2.45 Å. In the second Co2+ site, Co2+ is bonded in a distorted linear geometry to two equivalent Si4- atoms. There are one shorter (2.44 Å) and one longer (2.54 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Zr2+ and six Co2+ atoms to form SiZr6Co6 cuboctahedra that share corners with fourteen SiZr6Co6 cuboctahedra, edges with six SiZr6Co6 cuboctahedra, and faces with four equivalent SiZr6Co2Si4 cuboctahedra. In the second Si4- site, Si4- is bonded to six Zr2+, two equivalent Co2+, and four Si4- atoms to form distorted SiZr6Co2Si4 cuboctahedra that share corners with eight SiZr6Co2Si4 cuboctahedra, edges with two equivalent SiZr6Co2Si4 cuboctahedra, and faces with ten SiZr6Co6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.46–2.60 Å. In the third Si4- site, Si4- is bonded to six Zr2+, two equivalent Co2+, and four equivalent Si4- atoms to form SiZr6Co2Si4 cuboctahedra that share corners with six SiZr6Co6 cuboctahedra, edges with six SiZr6Co6 cuboctahedra, and faces with eight equivalent SiZr6Co2Si4 cuboctahedra.},
doi = {10.17188/1711989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}