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Title: Materials Data on LiTi(PO3)4 by Materials Project

Abstract

LiTi(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.36 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–61°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of P–Omore » bond distances ranging from 1.50–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-26409
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; LiTi(PO3)4; Li-O-P-Ti
OSTI Identifier:
1201168
DOI:
https://doi.org/10.17188/1201168

Citation Formats

The Materials Project. Materials Data on LiTi(PO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201168.
The Materials Project. Materials Data on LiTi(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1201168
The Materials Project. 2020. "Materials Data on LiTi(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1201168. https://www.osti.gov/servlets/purl/1201168. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1201168,
title = {Materials Data on LiTi(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTi(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.36 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–61°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.},
doi = {10.17188/1201168},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}