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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 three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.61–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (2.03 Å) Li–O bond length. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.68–2.35 Å. In the second 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 1.48–2.08 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.72–2.36 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.56–2.54 Å. There are six inequivalent P5+ sites.more » In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.33–2.02 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.36–1.99 Å. In the third P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.33–1.89 Å. In the fourth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–1.89 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.43–2.05 Å. In the sixth P5+ site, P5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.41–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-774579
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:
1302629
DOI:
10.17188/1302629

Citation Formats

The Materials Project. Materials Data on LiTi2(PO4)3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1302629.
The Materials Project. Materials Data on LiTi2(PO4)3 by Materials Project. United States. doi:10.17188/1302629.
The Materials Project. 2014. "Materials Data on LiTi2(PO4)3 by Materials Project". United States. doi:10.17188/1302629. https://www.osti.gov/servlets/purl/1302629. Pub date:Thu Feb 20 00:00:00 EST 2014
@article{osti_1302629,
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 three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.61–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (2.03 Å) Li–O bond length. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.68–2.35 Å. In the second 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 1.48–2.08 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.72–2.36 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.56–2.54 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.33–2.02 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.36–1.99 Å. In the third P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.33–1.89 Å. In the fourth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–1.89 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.43–2.05 Å. In the sixth P5+ site, P5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.41–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom.},
doi = {10.17188/1302629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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