U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2TiAl(PO4)3 by Materials Project
Abstract
K2AlTi(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.11 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.25 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Al–O bond lengths are 1.93 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 14–46°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-677733
- 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; K2TiAl(PO4)3; Al-K-O-P-Ti
- OSTI Identifier:
- 1283400
- DOI:
- https://doi.org/10.17188/1283400
Citation Formats
The Materials Project. Materials Data on K2TiAl(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283400.
The Materials Project. Materials Data on K2TiAl(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1283400
The Materials Project. 2020.
"Materials Data on K2TiAl(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1283400. https://www.osti.gov/servlets/purl/1283400. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283400,
title = {Materials Data on K2TiAl(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2AlTi(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.11 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.25 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Al–O bond lengths are 1.93 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 14–46°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Al3+, and one P5+ atom.},
doi = {10.17188/1283400},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}