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Title: Materials Data on Sr2LiSiN3 by Materials Project

Abstract

LiSr2SiN3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.53 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are one shorter (1.90 Å) and two longer (2.29 Å) Li–N bond lengths. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.54–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–2.98 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–2.98 Å. There are two inequivalent Si4+more » 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 1.73–1.78 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 1.74–1.83 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, two Sr2+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted see-saw-like geometry to two Li1+, two Sr2+, and two Si4+ atoms. In the fifth N3- site, N3- is bonded to five Sr2+ and one Si4+ atom to form distorted edge-sharing NSr5Si octahedra. In the sixth N3- site, N3- is bonded to five Sr2+ and one Si4+ atom to form distorted NSr5Si octahedra that share corners with four equivalent NSr5Li octahedra and edges with five NSr5Si octahedra. The corner-sharing octahedra tilt angles range from 5–16°. In the seventh N3- site, N3- is bonded to one Li1+ and five Sr2+ atoms to form a mixture of distorted corner and edge-sharing NSr5Li octahedra. The corner-sharing octahedra tilt angles range from 5–16°.« less

Publication Date:
Other Number(s):
mp-1218778
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; Sr2LiSiN3; Li-N-Si-Sr
OSTI Identifier:
1759601
DOI:
https://doi.org/10.17188/1759601

Citation Formats

The Materials Project. Materials Data on Sr2LiSiN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759601.
The Materials Project. Materials Data on Sr2LiSiN3 by Materials Project. United States. doi:https://doi.org/10.17188/1759601
The Materials Project. 2020. "Materials Data on Sr2LiSiN3 by Materials Project". United States. doi:https://doi.org/10.17188/1759601. https://www.osti.gov/servlets/purl/1759601. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759601,
title = {Materials Data on Sr2LiSiN3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSr2SiN3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.53 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are one shorter (1.90 Å) and two longer (2.29 Å) Li–N bond lengths. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.54–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–2.98 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–2.98 Å. There are two 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 1.73–1.78 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 1.74–1.83 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, two Sr2+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted see-saw-like geometry to two Li1+, two Sr2+, and two Si4+ atoms. In the fifth N3- site, N3- is bonded to five Sr2+ and one Si4+ atom to form distorted edge-sharing NSr5Si octahedra. In the sixth N3- site, N3- is bonded to five Sr2+ and one Si4+ atom to form distorted NSr5Si octahedra that share corners with four equivalent NSr5Li octahedra and edges with five NSr5Si octahedra. The corner-sharing octahedra tilt angles range from 5–16°. In the seventh N3- site, N3- is bonded to one Li1+ and five Sr2+ atoms to form a mixture of distorted corner and edge-sharing NSr5Li octahedra. The corner-sharing octahedra tilt angles range from 5–16°.},
doi = {10.17188/1759601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}