U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1208614
- 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:
- 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}
}