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Title: Materials Data on LiCa3Si2N5 by Materials Project

Abstract

LiCa3Si2N5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to four N3- atoms. There are two shorter (2.02 Å) and two longer (2.58 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to six N3- atoms. There are a spread of Li–N bond distances ranging from 2.10–2.66 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with five SiN4 tetrahedra, edges with six CaN6 octahedra, and edges with three SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ca–N bond distances ranging from 2.38–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with two equivalent CaN6 octahedra, corners with four SiN4 tetrahedra, edges with nine CaN6 octahedra, and edges with two SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spreadmore » of Ca–N bond distances ranging from 2.36–2.80 Å. In the third Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with five CaN6 octahedra, corners with three SiN4 tetrahedra, edges with eight CaN6 octahedra, and edges with two equivalent SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Ca–N bond distances ranging from 2.39–2.87 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 six CaN6 octahedra, corners with two equivalent SiN4 tetrahedra, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 4–82°. There are a spread of Si–N bond distances ranging from 1.75–1.81 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with six CaN6 octahedra, corners with two equivalent SiN4 tetrahedra, edges with three CaN6 octahedra, and an edgeedge with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–80°. There are a spread of Si–N bond distances ranging from 1.73–1.82 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, two equivalent Ca2+, and two Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, two Ca2+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to one Li1+, five Ca2+, and one Si4+ atom. In the fifth 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 octahedral tilt angles are 10°.« less

Publication Date:
Other Number(s):
mp-1020056
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; LiCa3Si2N5; Ca-Li-N-Si
OSTI Identifier:
1350888
DOI:
10.17188/1350888

Citation Formats

The Materials Project. Materials Data on LiCa3Si2N5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350888.
The Materials Project. Materials Data on LiCa3Si2N5 by Materials Project. United States. doi:10.17188/1350888.
The Materials Project. 2020. "Materials Data on LiCa3Si2N5 by Materials Project". United States. doi:10.17188/1350888. https://www.osti.gov/servlets/purl/1350888. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1350888,
title = {Materials Data on LiCa3Si2N5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCa3Si2N5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to four N3- atoms. There are two shorter (2.02 Å) and two longer (2.58 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to six N3- atoms. There are a spread of Li–N bond distances ranging from 2.10–2.66 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with five SiN4 tetrahedra, edges with six CaN6 octahedra, and edges with three SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ca–N bond distances ranging from 2.38–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with two equivalent CaN6 octahedra, corners with four SiN4 tetrahedra, edges with nine CaN6 octahedra, and edges with two SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ca–N bond distances ranging from 2.36–2.80 Å. In the third Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with five CaN6 octahedra, corners with three SiN4 tetrahedra, edges with eight CaN6 octahedra, and edges with two equivalent SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Ca–N bond distances ranging from 2.39–2.87 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 six CaN6 octahedra, corners with two equivalent SiN4 tetrahedra, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 4–82°. There are a spread of Si–N bond distances ranging from 1.75–1.81 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with six CaN6 octahedra, corners with two equivalent SiN4 tetrahedra, edges with three CaN6 octahedra, and an edgeedge with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–80°. There are a spread of Si–N bond distances ranging from 1.73–1.82 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, two equivalent Ca2+, and two Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, two Ca2+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to one Li1+, five Ca2+, and one Si4+ atom. In the fifth 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 octahedral tilt angles are 10°.},
doi = {10.17188/1350888},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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