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Title: Materials Data on LaBi3O8 by Materials Project

Abstract

LaBi3O8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.66 Å. There are two inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.18 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Bi+4.33+ atoms. In the second O2- site, O2- is bonded to four Bi+4.33+ atoms to form distorted OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra and edges with four equivalent OLaBi3 tetrahedra. In the third O2- site, O2- is bonded to one La3+ and three Bi+4.33+ atoms to form OLaBi3 tetrahedra that share corners with four equivalent OLaBi3 tetrahedra and edges with two equivalent OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in amore » distorted trigonal non-coplanar geometry to two equivalent La3+ and one Bi+4.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to five Bi+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and four equivalent Bi+4.33+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1223065
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; LaBi3O8; Bi-La-O
OSTI Identifier:
1672268
DOI:
10.17188/1672268

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LaBi3O8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672268.
Persson, Kristin, & Project, Materials. Materials Data on LaBi3O8 by Materials Project. United States. doi:10.17188/1672268.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on LaBi3O8 by Materials Project". United States. doi:10.17188/1672268. https://www.osti.gov/servlets/purl/1672268. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672268,
title = {Materials Data on LaBi3O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LaBi3O8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.66 Å. There are two inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.18 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Bi+4.33+ atoms. In the second O2- site, O2- is bonded to four Bi+4.33+ atoms to form distorted OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra and edges with four equivalent OLaBi3 tetrahedra. In the third O2- site, O2- is bonded to one La3+ and three Bi+4.33+ atoms to form OLaBi3 tetrahedra that share corners with four equivalent OLaBi3 tetrahedra and edges with two equivalent OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+ and one Bi+4.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to five Bi+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and four equivalent Bi+4.33+ atoms.},
doi = {10.17188/1672268},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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