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Title: Materials Data on Zr2CoSi2 by Materials Project

Abstract

Zr2CoSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six Si4- atoms to form distorted ZrSi6 pentagonal pyramids that share corners with four equivalent ZrSi6 pentagonal pyramids, corners with four equivalent CoSi4 tetrahedra, edges with six equivalent ZrSi6 pentagonal pyramids, edges with two equivalent CoSi4 tetrahedra, and a faceface with one ZrSi6 pentagonal pyramid. There are a spread of Zr–Si bond distances ranging from 2.74–2.89 Å. In the second Zr3+ site, Zr3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.69–2.85 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent ZrSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ZrSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.40 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr3+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.51 Å. Inmore » the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Zr3+, one Co2+, and one Si4- atom. The Si–Si bond length is 2.47 Å.« less

Publication Date:
Other Number(s):
mp-4022
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; Zr2CoSi2; Co-Si-Zr
OSTI Identifier:
1207771
DOI:
https://doi.org/10.17188/1207771

Citation Formats

The Materials Project. Materials Data on Zr2CoSi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207771.
The Materials Project. Materials Data on Zr2CoSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1207771
The Materials Project. 2020. "Materials Data on Zr2CoSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1207771. https://www.osti.gov/servlets/purl/1207771. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1207771,
title = {Materials Data on Zr2CoSi2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2CoSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six Si4- atoms to form distorted ZrSi6 pentagonal pyramids that share corners with four equivalent ZrSi6 pentagonal pyramids, corners with four equivalent CoSi4 tetrahedra, edges with six equivalent ZrSi6 pentagonal pyramids, edges with two equivalent CoSi4 tetrahedra, and a faceface with one ZrSi6 pentagonal pyramid. There are a spread of Zr–Si bond distances ranging from 2.74–2.89 Å. In the second Zr3+ site, Zr3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.69–2.85 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent ZrSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ZrSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.40 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr3+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Zr3+, one Co2+, and one Si4- atom. The Si–Si bond length is 2.47 Å.},
doi = {10.17188/1207771},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}