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Title: Materials Data on Ti4P6PbO24 by Materials Project

Abstract

Ti4PbP6O24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.04 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Ti–O bond length. Pb2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.61 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry tomore » one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554218
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; Ti4P6PbO24; O-P-Pb-Ti
OSTI Identifier:
1267800
DOI:
10.17188/1267800

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti4P6PbO24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267800.
Persson, Kristin, & Project, Materials. Materials Data on Ti4P6PbO24 by Materials Project. United States. doi:10.17188/1267800.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ti4P6PbO24 by Materials Project". United States. doi:10.17188/1267800. https://www.osti.gov/servlets/purl/1267800. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1267800,
title = {Materials Data on Ti4P6PbO24 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ti4PbP6O24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.04 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Ti–O bond length. Pb2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.61 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.},
doi = {10.17188/1267800},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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