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Title: Materials Data on CaSi2(NO)2 by Materials Project

Abstract

CaSi2O2N2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.60 Å. There are a spread of Ca–O bond distances ranging from 2.33–2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.80 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.74 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.82 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.79 Å. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.81 Å. There are a spreadmore » of Ca–O bond distances ranging from 2.32–3.06 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.60 Å. There are a spread of Ca–O bond distances ranging from 2.34–2.71 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.62 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.76 Å. The Si–O bond length is 1.64 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. The Si–O bond length is 1.63 Å. In the fifth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.76 Å. The Si–O bond length is 1.63 Å. In the sixth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.62 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.78 Å. The Si–O bond length is 1.63 Å. In the ninth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the tenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.76 Å) and one longer (1.77 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the eleventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.62 Å. In the twelfth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. The Si–O bond length is 1.62 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to one Ca2+ and three Si4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to one Ca2+ and three Si4+ atoms. In the ninth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eleventh N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-556884
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaSi2(NO)2; Ca-N-O-Si
OSTI Identifier:
1269595
DOI:
https://doi.org/10.17188/1269595

Citation Formats

The Materials Project. Materials Data on CaSi2(NO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269595.
The Materials Project. Materials Data on CaSi2(NO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1269595
The Materials Project. 2020. "Materials Data on CaSi2(NO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1269595. https://www.osti.gov/servlets/purl/1269595. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269595,
title = {Materials Data on CaSi2(NO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSi2O2N2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.60 Å. There are a spread of Ca–O bond distances ranging from 2.33–2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.80 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.74 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.82 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.79 Å. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.81 Å. There are a spread of Ca–O bond distances ranging from 2.32–3.06 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.60 Å. There are a spread of Ca–O bond distances ranging from 2.34–2.71 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.62 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.76 Å. The Si–O bond length is 1.64 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. The Si–O bond length is 1.63 Å. In the fifth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.76 Å. The Si–O bond length is 1.63 Å. In the sixth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.62 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.78 Å. The Si–O bond length is 1.63 Å. In the ninth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the tenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.76 Å) and one longer (1.77 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the eleventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.62 Å. In the twelfth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. The Si–O bond length is 1.62 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to one Ca2+ and three Si4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to one Ca2+ and three Si4+ atoms. In the ninth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eleventh N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom.},
doi = {10.17188/1269595},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}