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Title: Materials Data on Ti2(PO4)3 by Materials Project

Abstract

Ti2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. All P–O bond lengths are 1.54 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom.

Publication Date:
Other Number(s):
mp-774537
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; Ti2(PO4)3; O-P-Ti
OSTI Identifier:
1302621
DOI:
https://doi.org/10.17188/1302621

Citation Formats

The Materials Project. Materials Data on Ti2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302621.
The Materials Project. Materials Data on Ti2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1302621
The Materials Project. 2020. "Materials Data on Ti2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1302621. https://www.osti.gov/servlets/purl/1302621. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1302621,
title = {Materials Data on Ti2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. All P–O bond lengths are 1.54 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom.},
doi = {10.17188/1302621},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}