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

Abstract

SrTi(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with two equivalent SrO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.77 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent SrO8 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SrO8 hexagonal bipyramids, corners with three equivalent TiO6 octahedra, and an edgeedge with one SrO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+,more » 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 distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1191111
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; SrTi(PO4)2; O-P-Sr-Ti
OSTI Identifier:
1732055
DOI:
https://doi.org/10.17188/1732055

Citation Formats

The Materials Project. Materials Data on SrTi(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732055.
The Materials Project. Materials Data on SrTi(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732055
The Materials Project. 2020. "Materials Data on SrTi(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732055. https://www.osti.gov/servlets/purl/1732055. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732055,
title = {Materials Data on SrTi(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrTi(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with two equivalent SrO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.77 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent SrO8 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SrO8 hexagonal bipyramids, corners with three equivalent TiO6 octahedra, and an edgeedge with one SrO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ti4+, 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. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom.},
doi = {10.17188/1732055},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}