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Title: Materials Data on Ti(PO5)2 by Materials Project

Abstract

(TiP2O7)2(O2)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of six hydrogen peroxide molecules and two TiP2O7 sheets oriented in the (0, 0, 1) direction. In one of the TiP2O7 sheets, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.04 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 four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a trigonal planar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are seven 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, Omore » is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fourth O site, O is bonded in a linear geometry to one Ti and one P atom. In the fifth O site, O is bonded in a linear geometry to one Ti and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In one of the TiP2O7 sheets, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.06 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 four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–37°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.46 Å) and two longer (1.51 Å) P–O bond length. There are seven 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 distorted bent 120 degrees geometry to one Ti and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a linear geometry to one Ti and one P atom.« less

Publication Date:
Other Number(s):
mp-1204088
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(PO5)2; O-P-Ti
OSTI Identifier:
1744860
DOI:
https://doi.org/10.17188/1744860

Citation Formats

The Materials Project. Materials Data on Ti(PO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744860.
The Materials Project. Materials Data on Ti(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1744860
The Materials Project. 2020. "Materials Data on Ti(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1744860. https://www.osti.gov/servlets/purl/1744860. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744860,
title = {Materials Data on Ti(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(TiP2O7)2(O2)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of six hydrogen peroxide molecules and two TiP2O7 sheets oriented in the (0, 0, 1) direction. In one of the TiP2O7 sheets, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.04 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 four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a trigonal planar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are seven 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 bent 150 degrees geometry to one Ti and one P atom. In the fourth O site, O is bonded in a linear geometry to one Ti and one P atom. In the fifth O site, O is bonded in a linear geometry to one Ti and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In one of the TiP2O7 sheets, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.06 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 four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–37°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.46 Å) and two longer (1.51 Å) P–O bond length. There are seven 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 distorted bent 120 degrees geometry to one Ti and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a linear geometry to one Ti and one P atom.},
doi = {10.17188/1744860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}