U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlV3(SeO6)2 by Materials Project
Abstract
V3Tl(SeO6)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of V–O bond distances ranging from 1.70–2.12 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.06 Å) and three longer (3.26 Å) Tl–O bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent V5+ and one Tl1+ atom. In the fourth O2- site, O2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-645272
- 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; TlV3(SeO6)2; O-Se-Tl-V
- OSTI Identifier:
- 1280517
- DOI:
- https://doi.org/10.17188/1280517
Citation Formats
The Materials Project. Materials Data on TlV3(SeO6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1280517.
The Materials Project. Materials Data on TlV3(SeO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1280517
The Materials Project. 2020.
"Materials Data on TlV3(SeO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1280517. https://www.osti.gov/servlets/purl/1280517. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1280517,
title = {Materials Data on TlV3(SeO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V3Tl(SeO6)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of V–O bond distances ranging from 1.70–2.12 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.06 Å) and three longer (3.26 Å) Tl–O bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent V5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Tl1+, and one Se4+ atom.},
doi = {10.17188/1280517},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}