U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ErTl(WO4)2 by Materials Project
Abstract
ErTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.26 Å) and four longer (2.30 Å) Er–O bond lengths. W6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–O bond distances ranging from 1.84–2.14 Å. Tl1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+, one W6+, and one Tl1+ atom.
- Publication Date:
- Other Number(s):
- mp-1213014
- 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; Er-O-Tl-W; ErTl(WO4)2; crystal structure
- OSTI Identifier:
- 1724004
- DOI:
- https://doi.org/10.17188/1724004
Citation Formats
Materials Data on ErTl(WO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1724004.
Materials Data on ErTl(WO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1724004
2020.
"Materials Data on ErTl(WO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1724004. https://www.osti.gov/servlets/purl/1724004. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1724004,
title = {Materials Data on ErTl(WO4)2 by Materials Project},
abstractNote = {ErTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.26 Å) and four longer (2.30 Å) Er–O bond lengths. W6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–O bond distances ranging from 1.84–2.14 Å. Tl1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+, one W6+, and one Tl1+ atom.},
doi = {10.17188/1724004},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}