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Title: Materials Data on Li3SiBiO5 by Materials Project

Abstract

Li3SiBiO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three LiO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven LiO4 tetrahedra and corners with three equivalent LiO4 trigonal pyramids. There are a spread of Si–Omore » bond distances ranging from 1.63–1.72 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Bi3+ atoms to form distorted OLi2Bi2 tetrahedra that share corners with two equivalent OLi2Bi2 tetrahedra and corners with three OLi3Si trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si trigonal pyramids that share corners with two equivalent OLi2Bi2 tetrahedra and corners with four equivalent OLi3Si trigonal pyramids. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si trigonal pyramids that share a cornercorner with one OLi2Bi2 tetrahedra and corners with six OLi3Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Si4+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-758245
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; Li3SiBiO5; Bi-Li-O-Si
OSTI Identifier:
1291031
DOI:
10.17188/1291031

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3SiBiO5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1291031.
Persson, Kristin, & Project, Materials. Materials Data on Li3SiBiO5 by Materials Project. United States. doi:10.17188/1291031.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Li3SiBiO5 by Materials Project". United States. doi:10.17188/1291031. https://www.osti.gov/servlets/purl/1291031. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1291031,
title = {Materials Data on Li3SiBiO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3SiBiO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three LiO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven LiO4 tetrahedra and corners with three equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Bi3+ atoms to form distorted OLi2Bi2 tetrahedra that share corners with two equivalent OLi2Bi2 tetrahedra and corners with three OLi3Si trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si trigonal pyramids that share corners with two equivalent OLi2Bi2 tetrahedra and corners with four equivalent OLi3Si trigonal pyramids. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si trigonal pyramids that share a cornercorner with one OLi2Bi2 tetrahedra and corners with six OLi3Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Si4+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom.},
doi = {10.17188/1291031},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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