U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiAl(MoO4)2 by Materials Project
Abstract
LiAl(MoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.25 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.46 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–44°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MoO4 tetrahedra and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalentmore »
- Publication Date:
- Other Number(s):
- mp-19209
- 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-Li-Mo-O; LiAl(MoO4)2; crystal structure
- OSTI Identifier:
- 1194058
- DOI:
- https://doi.org/10.17188/1194058
Citation Formats
Materials Data on LiAl(MoO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1194058.
Materials Data on LiAl(MoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1194058
2020.
"Materials Data on LiAl(MoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1194058. https://www.osti.gov/servlets/purl/1194058. Pub date:Sat Jul 18 04:00:00 UTC 2020
@article{osti_1194058,
title = {Materials Data on LiAl(MoO4)2 by Materials Project},
abstractNote = {LiAl(MoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.25 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.46 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–44°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MoO4 tetrahedra and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mo6+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Al3+ atom.},
doi = {10.17188/1194058},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 04:00:00 UTC 2020},
month = {Sat Jul 18 04:00:00 UTC 2020}
}