DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on TlV(SO4)2 by Materials Project

Abstract

VTl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. V5+ is bonded to six equivalent O2- atoms to form distorted VO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All V–O bond lengths are 2.05 Å. Tl1+ is bonded to twelve O2- atoms to form distorted TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent VO6 octahedra. There are six shorter (3.08 Å) and six longer (3.44 Å) Tl–O bond lengths. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent VO6 octahedra and edges with three equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 32°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+, one Tl1+, and one S5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tl1+ and one S5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1208013
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; TlV(SO4)2; O-S-Tl-V
OSTI Identifier:
1758668
DOI:
https://doi.org/10.17188/1758668

Citation Formats

The Materials Project. Materials Data on TlV(SO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758668.
The Materials Project. Materials Data on TlV(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1758668
The Materials Project. 2020. "Materials Data on TlV(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1758668. https://www.osti.gov/servlets/purl/1758668. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758668,
title = {Materials Data on TlV(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {VTl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. V5+ is bonded to six equivalent O2- atoms to form distorted VO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All V–O bond lengths are 2.05 Å. Tl1+ is bonded to twelve O2- atoms to form distorted TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent VO6 octahedra. There are six shorter (3.08 Å) and six longer (3.44 Å) Tl–O bond lengths. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent VO6 octahedra and edges with three equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 32°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+, one Tl1+, and one S5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tl1+ and one S5+ atom.},
doi = {10.17188/1758668},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}