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Title: Materials Data on Si2N2O by Materials Project

Abstract

Si2N2O is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four SiN4 tetrahedra and edges with six SiN4O2 octahedra. There are a spread of Si–N bond distances ranging from 1.87–1.90 Å. Both Si–O bond lengths are 1.81 Å. In the second Si4+ site, Si4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN3O3 octahedra. All Si–N bond lengths are 1.91 Å. Both Si–O bond lengths are 1.80 Å. In the third Si4+ site, Si4+ is bonded to six equivalent N3- atoms to form SiN6 octahedra that share corners with six equivalent SiN4 tetrahedra and edges with six equivalent SiN4O2 octahedra. All Si–N bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form SiN3O3 octahedra that share corners with three equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. Allmore » Si–N bond lengths are 1.89 Å. All Si–O bond lengths are 1.82 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.76 Å) and three longer (1.78 Å) Si–N bond length. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Si–N bond lengths are 1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Si4+ atoms to form a mixture of distorted edge and corner-sharing NSi4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the fourth N3- site, N3- is bonded to four Si4+ atoms to form distorted edge-sharing NSi4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-2948
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; Si2N2O; N-O-Si
OSTI Identifier:
1203959
DOI:
https://doi.org/10.17188/1203959

Citation Formats

The Materials Project. Materials Data on Si2N2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203959.
The Materials Project. Materials Data on Si2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1203959
The Materials Project. 2020. "Materials Data on Si2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1203959. https://www.osti.gov/servlets/purl/1203959. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203959,
title = {Materials Data on Si2N2O by Materials Project},
author = {The Materials Project},
abstractNote = {Si2N2O is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four SiN4 tetrahedra and edges with six SiN4O2 octahedra. There are a spread of Si–N bond distances ranging from 1.87–1.90 Å. Both Si–O bond lengths are 1.81 Å. In the second Si4+ site, Si4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN3O3 octahedra. All Si–N bond lengths are 1.91 Å. Both Si–O bond lengths are 1.80 Å. In the third Si4+ site, Si4+ is bonded to six equivalent N3- atoms to form SiN6 octahedra that share corners with six equivalent SiN4 tetrahedra and edges with six equivalent SiN4O2 octahedra. All Si–N bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form SiN3O3 octahedra that share corners with three equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. All Si–N bond lengths are 1.89 Å. All Si–O bond lengths are 1.82 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.76 Å) and three longer (1.78 Å) Si–N bond length. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Si–N bond lengths are 1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Si4+ atoms to form a mixture of distorted edge and corner-sharing NSi4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the fourth N3- site, N3- is bonded to four Si4+ atoms to form distorted edge-sharing NSi4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Si4+ atoms.},
doi = {10.17188/1203959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}