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Title: Materials Data on Zr2Cr4Si5 by Materials Project

Abstract

Zr2Cr4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Zr2+ is bonded to seven Si+2.40- atoms to form a mixture of edge, corner, and face-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.64–2.80 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two equivalent Cr2+ and six Si+2.40- atoms. Both Cr–Cr bond lengths are 2.48 Å. There are two shorter (2.46 Å) and four longer (2.56 Å) Cr–Si bond lengths. In the second Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Cr–Si bond distances ranging from 2.42–2.81 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Zr2+, four equivalent Cr2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five Cr2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to one Zr2+, six Cr2+, and three equivalent Si+2.40- atoms. There are onemore » shorter (2.34 Å) and two longer (2.72 Å) Si–Si bond lengths.« less

Publication Date:
Other Number(s):
mp-31125
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; Zr2Cr4Si5; Cr-Si-Zr
OSTI Identifier:
1205445
DOI:
https://doi.org/10.17188/1205445

Citation Formats

The Materials Project. Materials Data on Zr2Cr4Si5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205445.
The Materials Project. Materials Data on Zr2Cr4Si5 by Materials Project. United States. doi:https://doi.org/10.17188/1205445
The Materials Project. 2020. "Materials Data on Zr2Cr4Si5 by Materials Project". United States. doi:https://doi.org/10.17188/1205445. https://www.osti.gov/servlets/purl/1205445. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1205445,
title = {Materials Data on Zr2Cr4Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2Cr4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Zr2+ is bonded to seven Si+2.40- atoms to form a mixture of edge, corner, and face-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.64–2.80 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two equivalent Cr2+ and six Si+2.40- atoms. Both Cr–Cr bond lengths are 2.48 Å. There are two shorter (2.46 Å) and four longer (2.56 Å) Cr–Si bond lengths. In the second Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Cr–Si bond distances ranging from 2.42–2.81 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Zr2+, four equivalent Cr2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five Cr2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to one Zr2+, six Cr2+, and three equivalent Si+2.40- atoms. There are one shorter (2.34 Å) and two longer (2.72 Å) Si–Si bond lengths.},
doi = {10.17188/1205445},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}