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Title: Materials Data on TiPHO5 by Materials Project

Abstract

Ti(OH)PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing TiH2O4 octahedra. Both Ti–H bond lengths are 1.86 Å. There is two shorter (1.69 Å) and two longer (2.07 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to eight O2- atoms to form corner-sharing TiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 2.23–2.46 Å. P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.22–2.34 Å. H1+ is bonded in a distorted single-bond geometry to one Ti4+ and one O2- atom. The H–O bond length is 1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+, one H1+, and one O2- atom. The O–O bond length is 1.67 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and one P5+ atom. In themore » third O2- site, O2- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-754297
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; TiPHO5; H-O-P-Ti
OSTI Identifier:
1289330
DOI:
https://doi.org/10.17188/1289330

Citation Formats

The Materials Project. Materials Data on TiPHO5 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1289330.
The Materials Project. Materials Data on TiPHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1289330
The Materials Project. 2014. "Materials Data on TiPHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1289330. https://www.osti.gov/servlets/purl/1289330. Pub date:Thu May 08 00:00:00 EDT 2014
@article{osti_1289330,
title = {Materials Data on TiPHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti(OH)PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing TiH2O4 octahedra. Both Ti–H bond lengths are 1.86 Å. There is two shorter (1.69 Å) and two longer (2.07 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to eight O2- atoms to form corner-sharing TiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 2.23–2.46 Å. P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.22–2.34 Å. H1+ is bonded in a distorted single-bond geometry to one Ti4+ and one O2- atom. The H–O bond length is 1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+, one H1+, and one O2- atom. The O–O bond length is 1.67 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and one P5+ atom.},
doi = {10.17188/1289330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}