skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiTiAsO5 by Materials Project

Abstract

LiTiAsO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.72–2.33 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is three shorter (1.71 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bentmore » 150 degrees geometry to one Ti4+ and one As5+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1277700
Report Number(s):
mp-6113
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; LiTiAsO5; As-Li-O-Ti

Citation Formats

The Materials Project. Materials Data on LiTiAsO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277700.
The Materials Project. Materials Data on LiTiAsO5 by Materials Project. United States. https://doi.org/10.17188/1277700
The Materials Project. 2020. "Materials Data on LiTiAsO5 by Materials Project". United States. https://doi.org/10.17188/1277700. https://www.osti.gov/servlets/purl/1277700.
@article{osti_1277700,
title = {Materials Data on LiTiAsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTiAsO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.72–2.33 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is three shorter (1.71 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom.},
doi = {10.17188/1277700},
url = {https://www.osti.gov/biblio/1277700}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}