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Title: Materials Data on Ti2Sb(PO4)3 by Materials Project

Abstract

Ti2Sb(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.10 Å) Ti–O bond lengths. Sb3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.41 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one Sb3+, and one P5+ atom.

Publication Date:
Other Number(s):
mp-773711
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; Ti2Sb(PO4)3; O-P-Sb-Ti
OSTI Identifier:
1302123
DOI:
10.17188/1302123

Citation Formats

The Materials Project. Materials Data on Ti2Sb(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302123.
The Materials Project. Materials Data on Ti2Sb(PO4)3 by Materials Project. United States. doi:10.17188/1302123.
The Materials Project. 2020. "Materials Data on Ti2Sb(PO4)3 by Materials Project". United States. doi:10.17188/1302123. https://www.osti.gov/servlets/purl/1302123. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302123,
title = {Materials Data on Ti2Sb(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2Sb(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.10 Å) Ti–O bond lengths. Sb3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.41 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one Sb3+, and one P5+ atom.},
doi = {10.17188/1302123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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