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Title: Materials Data on ZrMnSi by Materials Project

Abstract

ZrMnSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent MnSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent MnSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.73–2.82 Å. Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with eight equivalent MnSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent MnSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.40–2.57 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Mn2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-22227
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; ZrMnSi; Mn-Si-Zr
OSTI Identifier:
1197442
DOI:
10.17188/1197442

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZrMnSi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197442.
Persson, Kristin, & Project, Materials. Materials Data on ZrMnSi by Materials Project. United States. doi:10.17188/1197442.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZrMnSi by Materials Project". United States. doi:10.17188/1197442. https://www.osti.gov/servlets/purl/1197442. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1197442,
title = {Materials Data on ZrMnSi by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ZrMnSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent MnSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent MnSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.73–2.82 Å. Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with eight equivalent MnSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent MnSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.40–2.57 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Mn2+ atoms.},
doi = {10.17188/1197442},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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