U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TmTl(MoO4)2 by Materials Project
Abstract
TmTl(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.22–2.25 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There is one shorter (1.75 Å) and three longer (1.82 Å) Mo–O bond length. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.69–3.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1207819
- 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; TmTl(MoO4)2; Mo-O-Tl-Tm
- OSTI Identifier:
- 1652632
- DOI:
- https://doi.org/10.17188/1652632
Citation Formats
The Materials Project. Materials Data on TmTl(MoO4)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1652632.
The Materials Project. Materials Data on TmTl(MoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1652632
The Materials Project. 2019.
"Materials Data on TmTl(MoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1652632. https://www.osti.gov/servlets/purl/1652632. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652632,
title = {Materials Data on TmTl(MoO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TmTl(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.22–2.25 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There is one shorter (1.75 Å) and three longer (1.82 Å) Mo–O bond length. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.69–3.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+, one Mo6+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+, one Mo6+, and two equivalent Tl1+ atoms.},
doi = {10.17188/1652632},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}