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

Abstract

Ca5(SiN3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with four SiN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with three equivalent CaN6 octahedra, edges with two SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.36–2.83 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent CaN6 octahedra, corners with two equivalent SiN4 tetrahedra, edges with four equivalent CaN6 octahedra, and edges with two SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ca–N bond distances ranging from 2.39–2.57 Å. In the third 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 2.46–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.92 Å. Theremore » are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, edges with two equivalent CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Si–N bond distances ranging from 1.75–1.84 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–41°. There is two shorter (1.75 Å) and two longer (1.83 Å) Si–N bond length. There are four 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 in a 2-coordinate geometry to five Ca2+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing NCa5Si octahedra. The corner-sharing octahedra tilt angles range from 19–76°.« less

Publication Date:
Other Number(s):
mp-1019578
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:
1350731
DOI:
10.17188/1350731

Citation Formats

The Materials Project. Materials Data on Ca5(SiN3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350731.
The Materials Project. Materials Data on Ca5(SiN3)2 by Materials Project. United States. doi:10.17188/1350731.
The Materials Project. 2020. "Materials Data on Ca5(SiN3)2 by Materials Project". United States. doi:10.17188/1350731. https://www.osti.gov/servlets/purl/1350731. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1350731,
title = {Materials Data on Ca5(SiN3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5(SiN3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with four SiN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with three equivalent CaN6 octahedra, edges with two SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.36–2.83 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent CaN6 octahedra, corners with two equivalent SiN4 tetrahedra, edges with four equivalent CaN6 octahedra, and edges with two SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ca–N bond distances ranging from 2.39–2.57 Å. In the third 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 2.46–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.92 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, edges with two equivalent CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Si–N bond distances ranging from 1.75–1.84 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–41°. There is two shorter (1.75 Å) and two longer (1.83 Å) Si–N bond length. There are four 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 in a 2-coordinate geometry to five Ca2+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing NCa5Si octahedra. The corner-sharing octahedra tilt angles range from 19–76°.},
doi = {10.17188/1350731},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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