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Title: Materials Data on Li3BiO4 by Materials Project

Abstract

Li3BiO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.14–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging frommore » 2.05–2.56 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Bi–O bond distances ranging from 2.08–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Bi5+ atom to form a mixture of edge and corner-sharing OLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 4–16°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Bi5+ atoms to form a mixture of edge and corner-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–16°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-774702
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; Li3BiO4; Bi-Li-O
OSTI Identifier:
1302640
DOI:
10.17188/1302640

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3BiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302640.
Persson, Kristin, & Project, Materials. Materials Data on Li3BiO4 by Materials Project. United States. doi:10.17188/1302640.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3BiO4 by Materials Project". United States. doi:10.17188/1302640. https://www.osti.gov/servlets/purl/1302640. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1302640,
title = {Materials Data on Li3BiO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3BiO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.14–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.56 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Bi–O bond distances ranging from 2.08–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Bi5+ atom to form a mixture of edge and corner-sharing OLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 4–16°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Bi5+ atoms to form a mixture of edge and corner-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–16°.},
doi = {10.17188/1302640},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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