U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiTi(PO3)4 by Materials Project
Abstract
LiTi(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.16 Å) and two longer (2.47 Å) Li–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.08 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 a cornercorner with one TiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-757639
- 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; LiTi(PO3)4; Li-O-P-Ti
- OSTI Identifier:
- 1290857
- DOI:
- https://doi.org/10.17188/1290857
Citation Formats
The Materials Project. Materials Data on LiTi(PO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290857.
The Materials Project. Materials Data on LiTi(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1290857
The Materials Project. 2020.
"Materials Data on LiTi(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1290857. https://www.osti.gov/servlets/purl/1290857. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1290857,
title = {Materials Data on LiTi(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTi(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.16 Å) and two longer (2.47 Å) Li–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.08 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 a cornercorner with one TiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one P5+ atom.},
doi = {10.17188/1290857},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}