U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiAlAs2O7 by Materials Project
Abstract
LiAlAs2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Li–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degreesmore »
- Publication Date:
- Other Number(s):
- mp-547017
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Al-As-Li-O; crystal structure; LiAlAs2O7
- OSTI Identifier:
- 1267264
- DOI:
- https://doi.org/10.17188/1267264
Citation Formats
Materials Data on LiAlAs2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267264.
Materials Data on LiAlAs2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1267264
2020.
"Materials Data on LiAlAs2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1267264. https://www.osti.gov/servlets/purl/1267264. Pub date:Tue Jul 14 20:00:00 EDT 2020
@article{osti_1267264,
title = {Materials Data on LiAlAs2O7 by Materials Project},
abstractNote = {LiAlAs2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Li–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent As5+ atoms.},
doi = {10.17188/1267264},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}