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Title: Materials Data on SrTi(PO4)2 by Materials Project

Abstract

SrTi(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.60 Å) and four longer (2.67 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.90 Å) and four longer (2.00 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, 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.

Publication Date:
Other Number(s):
mp-1208614
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; SrTi(PO4)2; O-P-Sr-Ti
OSTI Identifier:
1707552
DOI:
https://doi.org/10.17188/1707552

Citation Formats

The Materials Project. Materials Data on SrTi(PO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707552.
The Materials Project. Materials Data on SrTi(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1707552
The Materials Project. 2019. "Materials Data on SrTi(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1707552. https://www.osti.gov/servlets/purl/1707552. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1707552,
title = {Materials Data on SrTi(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrTi(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.60 Å) and four longer (2.67 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.90 Å) and four longer (2.00 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, 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.},
doi = {10.17188/1707552},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}