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Title: Materials Data on Tl2V(SO5)2 by Materials Project

Abstract

VTl2(SO5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–2.09 Å. There are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.21 Å. In the second Tl2+ site, Tl2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.16 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. Theremore » are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one Tl2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ and one Tl2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+, one Tl2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Tl2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Tl2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Tl2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Tl2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Tl2+, and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1192871
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Tl2V(SO5)2; O-S-Tl-V
OSTI Identifier:
1743694
DOI:
https://doi.org/10.17188/1743694

Citation Formats

The Materials Project. Materials Data on Tl2V(SO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743694.
The Materials Project. Materials Data on Tl2V(SO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1743694
The Materials Project. 2020. "Materials Data on Tl2V(SO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1743694. https://www.osti.gov/servlets/purl/1743694. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1743694,
title = {Materials Data on Tl2V(SO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {VTl2(SO5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–2.09 Å. There are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.21 Å. In the second Tl2+ site, Tl2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.16 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one Tl2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ and one Tl2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+, one Tl2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Tl2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Tl2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Tl2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Tl2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Tl2+, and one S6+ atom.},
doi = {10.17188/1743694},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}