U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SrTi4(PO4)6 by Materials Project
Abstract
SrTi4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.57 Å. 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 (1.92 Å) and three longer (2.01 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 (1.89 Å) and three longer (2.04 Å) Ti–O bond length. 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 26–36°. 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ti4+, andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-17298
- 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; SrTi4(PO4)6; O-P-Sr-Ti
- OSTI Identifier:
- 1192438
- DOI:
- https://doi.org/10.17188/1192438
Citation Formats
The Materials Project. Materials Data on SrTi4(PO4)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192438.
The Materials Project. Materials Data on SrTi4(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1192438
The Materials Project. 2020.
"Materials Data on SrTi4(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1192438. https://www.osti.gov/servlets/purl/1192438. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1192438,
title = {Materials Data on SrTi4(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {SrTi4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.57 Å. 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 (1.92 Å) and three longer (2.01 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 (1.89 Å) and three longer (2.04 Å) Ti–O bond length. 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 26–36°. 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-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 bent 150 degrees geometry to one Ti4+ and one P5+ atom.},
doi = {10.17188/1192438},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}