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Title: Materials Data on LiTiP2O7 by Materials Project

Abstract

LiTiP2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.17 Å) Li–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometrymore » to two equivalent P5+ atoms.« less

Publication Date:
Other Number(s):
mp-752926
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; LiTiP2O7; Li-O-P-Ti
OSTI Identifier:
1288848
DOI:
https://doi.org/10.17188/1288848

Citation Formats

The Materials Project. Materials Data on LiTiP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288848.
The Materials Project. Materials Data on LiTiP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1288848
The Materials Project. 2020. "Materials Data on LiTiP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1288848. https://www.osti.gov/servlets/purl/1288848. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288848,
title = {Materials Data on LiTiP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTiP2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.17 Å) Li–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.},
doi = {10.17188/1288848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}