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Title: Materials Data on Ca(TiS2)2 by Materials Project

Abstract

Ca(TiS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent TiS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent TiS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.75–2.79 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with six equivalent CaS6 octahedra and corners with six equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are two shorter (2.30 Å) and two longer (2.41 Å) Ti–S bond lengths. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent TiS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent CaS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.52–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the second S2- site, S2-more » is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two Ti3+ atoms.« less

Publication Date:
Other Number(s):
mvc-16659
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; Ca(TiS2)2; Ca-S-Ti
OSTI Identifier:
1319912
DOI:
https://doi.org/10.17188/1319912

Citation Formats

The Materials Project. Materials Data on Ca(TiS2)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1319912.
The Materials Project. Materials Data on Ca(TiS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1319912
The Materials Project. 2014. "Materials Data on Ca(TiS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1319912. https://www.osti.gov/servlets/purl/1319912. Pub date:Mon Sep 08 00:00:00 EDT 2014
@article{osti_1319912,
title = {Materials Data on Ca(TiS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(TiS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent TiS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent TiS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.75–2.79 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with six equivalent CaS6 octahedra and corners with six equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are two shorter (2.30 Å) and two longer (2.41 Å) Ti–S bond lengths. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent TiS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent CaS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.52–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two Ti3+ atoms.},
doi = {10.17188/1319912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}