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Title: Materials Data on Ti(PO4)2 by Materials Project

Abstract

(TiO)P2O7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one (TiO)P2O7 sheet oriented in the (0, 0, 1) direction. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P site, 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 11–36°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are six 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 linear geometry to one Ti and one P atom. Inmore » the third O site, O is bonded in a linear geometry to one Ti and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.« less

Publication Date:
Other Number(s):
mp-1208291
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; Ti(PO4)2; O-P-Ti
OSTI Identifier:
1677365
DOI:
https://doi.org/10.17188/1677365

Citation Formats

The Materials Project. Materials Data on Ti(PO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677365.
The Materials Project. Materials Data on Ti(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1677365
The Materials Project. 2019. "Materials Data on Ti(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1677365. https://www.osti.gov/servlets/purl/1677365. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1677365,
title = {Materials Data on Ti(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(TiO)P2O7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one (TiO)P2O7 sheet oriented in the (0, 0, 1) direction. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P site, 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 11–36°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are six 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 linear geometry to one Ti and one P atom. In the third O site, O is bonded in a linear geometry to one Ti and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.},
doi = {10.17188/1677365},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}