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Title: Materials Data on TiP2H2O9 by Materials Project

Abstract

(TiO)P2O7H2O crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four water molecules and two (TiO)P2O7 sheets oriented in the (0, 0, 1) direction. In each (TiO)P2O7 sheet, 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 1.92–1.98 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 four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–35°. There is one shorter (1.53 Å) and three longer (1.54 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 two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the thirdmore » 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 bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a linear geometry to one Ti and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom.« less

Publication Date:
Other Number(s):
mp-1197096
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; TiP2H2O9; H-O-P-Ti
OSTI Identifier:
1729307
DOI:
https://doi.org/10.17188/1729307

Citation Formats

The Materials Project. Materials Data on TiP2H2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729307.
The Materials Project. Materials Data on TiP2H2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1729307
The Materials Project. 2020. "Materials Data on TiP2H2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1729307. https://www.osti.gov/servlets/purl/1729307. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1729307,
title = {Materials Data on TiP2H2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {(TiO)P2O7H2O crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four water molecules and two (TiO)P2O7 sheets oriented in the (0, 0, 1) direction. In each (TiO)P2O7 sheet, 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 1.92–1.98 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 four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–35°. There is one shorter (1.53 Å) and three longer (1.54 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 two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to 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 bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a linear geometry to one Ti and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom.},
doi = {10.17188/1729307},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}