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Title: Materials Data on TiTl(VS2)4 by Materials Project

Abstract

TiTl(VS2)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent VS6 octahedra, edges with four equivalent TlS10 cuboctahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.44 Å) and two longer (2.46 Å) Ti–S bond lengths. There are two inequivalent V+2.75+ sites. In the first V+2.75+ site, V+2.75+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent TlS10 cuboctahedra, corners with two equivalent TiS6 octahedra, corners with four equivalent VS6 octahedra, edges with four equivalent VS6 octahedra, a faceface with one TlS10 cuboctahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–S bond distances ranging from 2.29–2.51 Å. In the second V+2.75+ site, V+2.75+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent TlS10 cuboctahedra, corners with four equivalent VS6 octahedra, an edgeedge with one TlS10 cuboctahedra, edges with two equivalent TiS6 octahedra, edgesmore » with four equivalent VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–S bond distances ranging from 2.32–2.56 Å. Tl1+ is bonded to ten S2- atoms to form distorted TlS10 cuboctahedra that share corners with fourteen VS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent TiS6 octahedra, faces with two equivalent TlS10 cuboctahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of Tl–S bond distances ranging from 3.25–3.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V+2.75+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded to five V+2.75+ atoms to form distorted edge-sharing SV5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+, two equivalent V+2.75+, and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+, two V+2.75+, and one Tl1+ atom.« less

Publication Date:
Other Number(s):
mp-1104185
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; TiTl(VS2)4; S-Ti-Tl-V
OSTI Identifier:
1685662
DOI:
https://doi.org/10.17188/1685662

Citation Formats

The Materials Project. Materials Data on TiTl(VS2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685662.
The Materials Project. Materials Data on TiTl(VS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1685662
The Materials Project. 2020. "Materials Data on TiTl(VS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1685662. https://www.osti.gov/servlets/purl/1685662. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1685662,
title = {Materials Data on TiTl(VS2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {TiTl(VS2)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent VS6 octahedra, edges with four equivalent TlS10 cuboctahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.44 Å) and two longer (2.46 Å) Ti–S bond lengths. There are two inequivalent V+2.75+ sites. In the first V+2.75+ site, V+2.75+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent TlS10 cuboctahedra, corners with two equivalent TiS6 octahedra, corners with four equivalent VS6 octahedra, edges with four equivalent VS6 octahedra, a faceface with one TlS10 cuboctahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–S bond distances ranging from 2.29–2.51 Å. In the second V+2.75+ site, V+2.75+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent TlS10 cuboctahedra, corners with four equivalent VS6 octahedra, an edgeedge with one TlS10 cuboctahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–S bond distances ranging from 2.32–2.56 Å. Tl1+ is bonded to ten S2- atoms to form distorted TlS10 cuboctahedra that share corners with fourteen VS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent TiS6 octahedra, faces with two equivalent TlS10 cuboctahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of Tl–S bond distances ranging from 3.25–3.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V+2.75+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded to five V+2.75+ atoms to form distorted edge-sharing SV5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+, two equivalent V+2.75+, and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+, two V+2.75+, and one Tl1+ atom.},
doi = {10.17188/1685662},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}