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Title: Materials Data on LiBi3(P3O10)2 by Materials Project

Abstract

LiBi3(P3O10)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.07 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.79 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.49 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to formmore » corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-759329
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiBi3(P3O10)2; Bi-Li-O-P
OSTI Identifier:
1291390
DOI:
https://doi.org/10.17188/1291390

Citation Formats

The Materials Project. Materials Data on LiBi3(P3O10)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291390.
The Materials Project. Materials Data on LiBi3(P3O10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1291390
The Materials Project. 2020. "Materials Data on LiBi3(P3O10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1291390. https://www.osti.gov/servlets/purl/1291390. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291390,
title = {Materials Data on LiBi3(P3O10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBi3(P3O10)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.07 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.79 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.49 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom.},
doi = {10.17188/1291390},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}