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Title: Materials Data on ZrCrSi2 by Materials Project

Abstract

ZrCrSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven Si4- atoms to form a mixture of corner and edge-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.72–2.84 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.77–2.91 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.40–2.53 Å. In the second Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.51 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Zr4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.57 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Zr4+, two equivalent Cr4+, and one Si4-more » atom. The Si–Si bond length is 2.47 Å. In the third Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+, three Cr4+, and one Si4- atom. The Si–Si bond length is 2.39 Å. In the fourth Si4- site, Si4- is bonded in a 6-coordinate geometry to two equivalent Zr4+ and four Cr4+ atoms. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr4+ and four Cr4+ atoms.« less

Publication Date:
Other Number(s):
mp-21591
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; ZrCrSi2; Cr-Si-Zr
OSTI Identifier:
1197019
DOI:
https://doi.org/10.17188/1197019

Citation Formats

The Materials Project. Materials Data on ZrCrSi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197019.
The Materials Project. Materials Data on ZrCrSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1197019
The Materials Project. 2020. "Materials Data on ZrCrSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1197019. https://www.osti.gov/servlets/purl/1197019. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1197019,
title = {Materials Data on ZrCrSi2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrCrSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven Si4- atoms to form a mixture of corner and edge-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.72–2.84 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.77–2.91 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.40–2.53 Å. In the second Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.51 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Zr4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.57 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Zr4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.47 Å. In the third Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+, three Cr4+, and one Si4- atom. The Si–Si bond length is 2.39 Å. In the fourth Si4- site, Si4- is bonded in a 6-coordinate geometry to two equivalent Zr4+ and four Cr4+ atoms. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr4+ and four Cr4+ atoms.},
doi = {10.17188/1197019},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}