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Title: Materials Data on LiBi2(PO4)3 by Materials Project

Abstract

LiBi2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LiBi2(PO4)3 ribbon oriented in the (1, 1, 1) direction. Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.23–2.32 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.42 Å) and one longer (1.54 Å) Bi–O bond length. In the second Bi4+ site, Bi4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.67 Å) Bi–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.33–2.26 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–2.43 Å. In the third P5+ site, P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread ofmore » P–O bond distances ranging from 1.26–2.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 1.74 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Bi4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one P5+, and one O2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504151
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; LiBi2(PO4)3; Bi-Li-O-P
OSTI Identifier:
1208599
DOI:
10.17188/1208599

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiBi2(PO4)3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1208599.
Persson, Kristin, & Project, Materials. Materials Data on LiBi2(PO4)3 by Materials Project. United States. doi:10.17188/1208599.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on LiBi2(PO4)3 by Materials Project". United States. doi:10.17188/1208599. https://www.osti.gov/servlets/purl/1208599. Pub date:Mon Mar 10 00:00:00 EDT 2014
@article{osti_1208599,
title = {Materials Data on LiBi2(PO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiBi2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LiBi2(PO4)3 ribbon oriented in the (1, 1, 1) direction. Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.23–2.32 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.42 Å) and one longer (1.54 Å) Bi–O bond length. In the second Bi4+ site, Bi4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.67 Å) Bi–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.33–2.26 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–2.43 Å. In the third P5+ site, P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.26–2.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 1.74 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Bi4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one P5+, and one O2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1208599},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}

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