skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca5(SiN3)2 by Materials Project

Abstract

Ca5(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–2.98 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.33–2.48 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent CaN5 trigonal bipyramids, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.73–1.84 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+more » and one Si4+ atom. In the second N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted face and edge-sharing NCa5Si octahedra. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-571333
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; Ca5(SiN3)2; Ca-N-Si
OSTI Identifier:
1272764
DOI:
10.17188/1272764

Citation Formats

The Materials Project. Materials Data on Ca5(SiN3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272764.
The Materials Project. Materials Data on Ca5(SiN3)2 by Materials Project. United States. doi:10.17188/1272764.
The Materials Project. 2020. "Materials Data on Ca5(SiN3)2 by Materials Project". United States. doi:10.17188/1272764. https://www.osti.gov/servlets/purl/1272764. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1272764,
title = {Materials Data on Ca5(SiN3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–2.98 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.33–2.48 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent CaN5 trigonal bipyramids, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.73–1.84 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Si4+ atom. In the second N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted face and edge-sharing NCa5Si octahedra. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms.},
doi = {10.17188/1272764},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: