U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlTl(MoO4)2 by Materials Project
Abstract
TlAl(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent AlO6 octahedra and edges with three equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. Tl1+ is bonded to twelve O2- atoms to form TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent AlO6 octahedra. There are six shorter (3.11 Å) and six longer (3.28 Å) Tl–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All Al–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Tl1+, and one Al3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and three equivalent Tl1+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-18733
- 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; AlTl(MoO4)2; Al-Mo-O-Tl
- OSTI Identifier:
- 1193414
- DOI:
- https://doi.org/10.17188/1193414
Citation Formats
The Materials Project. Materials Data on AlTl(MoO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193414.
The Materials Project. Materials Data on AlTl(MoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1193414
The Materials Project. 2020.
"Materials Data on AlTl(MoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1193414. https://www.osti.gov/servlets/purl/1193414. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1193414,
title = {Materials Data on AlTl(MoO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TlAl(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent AlO6 octahedra and edges with three equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. Tl1+ is bonded to twelve O2- atoms to form TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent AlO6 octahedra. There are six shorter (3.11 Å) and six longer (3.28 Å) Tl–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All Al–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Tl1+, and one Al3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and three equivalent Tl1+ atoms.},
doi = {10.17188/1193414},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 09 00:00:00 EDT 2020},
month = {Sat May 09 00:00:00 EDT 2020}
}