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Title: Materials Data on MgSiN2 by Materials Project

Abstract

MgSiN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four equivalent MgN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.08–2.14 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent MgN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form distorted corner-sharing NMg2Si2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing NMg2Si2 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3677
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; MgSiN2; Mg-N-Si
OSTI Identifier:
1207225
DOI:
10.17188/1207225

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MgSiN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207225.
Persson, Kristin, & Project, Materials. Materials Data on MgSiN2 by Materials Project. United States. doi:10.17188/1207225.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MgSiN2 by Materials Project". United States. doi:10.17188/1207225. https://www.osti.gov/servlets/purl/1207225. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1207225,
title = {Materials Data on MgSiN2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MgSiN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four equivalent MgN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.08–2.14 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent MgN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form distorted corner-sharing NMg2Si2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing NMg2Si2 tetrahedra.},
doi = {10.17188/1207225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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