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Title: Materials Data on BaLi2SiO4 by Materials Project

Abstract

Li2BaSiO4 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.19 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.21 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.25 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with three equivalent LiO4 trigonal pyramids. Theremore » is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent LiO4 tetrahedra and edges with three equivalent LiO4 trigonal pyramids. There is three shorter (1.65 Å) and one longer (1.70 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, three equivalent Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded to three equivalent Ba2+ and one Si4+ atom to form distorted corner-sharing OBa3Si tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, two equivalent Ba2+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558310
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; BaLi2SiO4; Ba-Li-O-Si
OSTI Identifier:
1270274
DOI:
10.17188/1270274

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaLi2SiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270274.
Persson, Kristin, & Project, Materials. Materials Data on BaLi2SiO4 by Materials Project. United States. doi:10.17188/1270274.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaLi2SiO4 by Materials Project". United States. doi:10.17188/1270274. https://www.osti.gov/servlets/purl/1270274. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1270274,
title = {Materials Data on BaLi2SiO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2BaSiO4 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.19 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.21 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.25 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with three equivalent LiO4 trigonal pyramids. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent LiO4 tetrahedra and edges with three equivalent LiO4 trigonal pyramids. There is three shorter (1.65 Å) and one longer (1.70 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, three equivalent Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded to three equivalent Ba2+ and one Si4+ atom to form distorted corner-sharing OBa3Si tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, two equivalent Ba2+, and one Si4+ atom.},
doi = {10.17188/1270274},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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