Materials Data on TiTlPO5 by Materials Project
Abstract
TlTiOPO4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. 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 two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ti–O bond distances ranging from 1.83–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, 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 46–47°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to fourmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-559607
- 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; TiTlPO5; O-P-Ti-Tl
- OSTI Identifier:
- 1270942
- DOI:
- https://doi.org/10.17188/1270942
Citation Formats
The Materials Project. Materials Data on TiTlPO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270942.
The Materials Project. Materials Data on TiTlPO5 by Materials Project. United States. doi:https://doi.org/10.17188/1270942
The Materials Project. 2020.
"Materials Data on TiTlPO5 by Materials Project". United States. doi:https://doi.org/10.17188/1270942. https://www.osti.gov/servlets/purl/1270942. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270942,
title = {Materials Data on TiTlPO5 by Materials Project},
author = {The Materials Project},
abstractNote = {TlTiOPO4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. 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 two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ti–O bond distances ranging from 1.83–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, 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 46–47°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, 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 45–47°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom.},
doi = {10.17188/1270942},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}