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Title: Materials Data on SrMg3SiN4 by Materials Project

Abstract

SrMg3SiN4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.65–2.99 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra, corners with six MgN4 tetrahedra, an edgeedge with one MgN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.01–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with two equivalent MgN4 tetrahedra, corners with four equivalent SiN4 tetrahedra, corners with two equivalent MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.28 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra, corners with four equivalent MgN4 tetrahedra, corners with two equivalent MgN4 trigonal pyramids, an edgeedge withmore » one SiN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.24 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with four equivalent MgN4 trigonal pyramids, and edges with two MgN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.78–1.80 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Mg2+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, three Mg2+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, three Mg2+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, three Mg2+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1020587
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; SrMg3SiN4; Mg-N-Si-Sr
OSTI Identifier:
1351466
DOI:
10.17188/1351466

Citation Formats

The Materials Project. Materials Data on SrMg3SiN4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1351466.
The Materials Project. Materials Data on SrMg3SiN4 by Materials Project. United States. doi:10.17188/1351466.
The Materials Project. 2020. "Materials Data on SrMg3SiN4 by Materials Project". United States. doi:10.17188/1351466. https://www.osti.gov/servlets/purl/1351466. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1351466,
title = {Materials Data on SrMg3SiN4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrMg3SiN4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.65–2.99 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra, corners with six MgN4 tetrahedra, an edgeedge with one MgN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.01–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with two equivalent MgN4 tetrahedra, corners with four equivalent SiN4 tetrahedra, corners with two equivalent MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.28 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra, corners with four equivalent MgN4 tetrahedra, corners with two equivalent MgN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.24 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with four equivalent MgN4 trigonal pyramids, and edges with two MgN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.78–1.80 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Mg2+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, three Mg2+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, three Mg2+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, three Mg2+, and one Si4+ atom.},
doi = {10.17188/1351466},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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