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Title: Materials Data on Ca2Si5N8 by Materials Project

Abstract

Ca2Si5N8 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–3.10 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.77 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å.more » In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ca2+ and three Si4+ atoms to form distorted corner-sharing NCaSi3 trigonal pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two 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 to two Ca2+ and two Si4+ atoms to form distorted corner-sharing NCa2Si2 trigonal pyramids. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Si4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28922
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; Ca2Si5N8; Ca-N-Si
OSTI Identifier:
1202992
DOI:
https://doi.org/10.17188/1202992

Citation Formats

The Materials Project. Materials Data on Ca2Si5N8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202992.
The Materials Project. Materials Data on Ca2Si5N8 by Materials Project. United States. doi:https://doi.org/10.17188/1202992
The Materials Project. 2020. "Materials Data on Ca2Si5N8 by Materials Project". United States. doi:https://doi.org/10.17188/1202992. https://www.osti.gov/servlets/purl/1202992. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1202992,
title = {Materials Data on Ca2Si5N8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Si5N8 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–3.10 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.77 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ca2+ and three Si4+ atoms to form distorted corner-sharing NCaSi3 trigonal pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two 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 to two Ca2+ and two Si4+ atoms to form distorted corner-sharing NCa2Si2 trigonal pyramids. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Si4+ atoms.},
doi = {10.17188/1202992},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}