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Title: Materials Data on LiTi2(PO4)3 by Materials Project

Abstract

LiTi2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LiTi2(PO4)3 sheet oriented in the (1, -1, 1) direction. Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.73–2.83 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.45–2.24 Å. In the second Ti4+ site, Ti4+ is bonded in a linear geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.18–2.68 Å. 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 1.41–2.47 Å. In the second P5+ site, P5+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.27–2.39 Å. In the third P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of P–O bond distancesmore » ranging from 1.32–2.34 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one P5+, and one O2- atom. The O–O bond length is 1.78 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, two P5+, and one O2- atom. The O–O bond length is 1.90 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one P5+, and one O2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-26884
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; LiTi2(PO4)3; Li-O-P-Ti
OSTI Identifier:
1201256
DOI:
10.17188/1201256

Citation Formats

The Materials Project. Materials Data on LiTi2(PO4)3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1201256.
The Materials Project. Materials Data on LiTi2(PO4)3 by Materials Project. United States. doi:10.17188/1201256.
The Materials Project. 2014. "Materials Data on LiTi2(PO4)3 by Materials Project". United States. doi:10.17188/1201256. https://www.osti.gov/servlets/purl/1201256. Pub date:Thu Feb 20 00:00:00 EST 2014
@article{osti_1201256,
title = {Materials Data on LiTi2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTi2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LiTi2(PO4)3 sheet oriented in the (1, -1, 1) direction. Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.73–2.83 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.45–2.24 Å. In the second Ti4+ site, Ti4+ is bonded in a linear geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.18–2.68 Å. 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 1.41–2.47 Å. In the second P5+ site, P5+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.27–2.39 Å. In the third P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.32–2.34 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one P5+, and one O2- atom. The O–O bond length is 1.78 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, two P5+, and one O2- atom. The O–O bond length is 1.90 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one P5+, and one O2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one P5+ atom.},
doi = {10.17188/1201256},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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