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Title: Materials Data on Ti2NiS4 by Materials Project

Abstract

NiTi2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent NiS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are two shorter (2.35 Å) and four longer (2.40 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Ni2+ atom. In the second S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing STi3Ni2 square pyramids.

Authors:
Publication Date:
Other Number(s):
mp-1025263
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; Ti2NiS4; Ni-S-Ti
OSTI Identifier:
1355464
DOI:
https://doi.org/10.17188/1355464

Citation Formats

The Materials Project. Materials Data on Ti2NiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355464.
The Materials Project. Materials Data on Ti2NiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1355464
The Materials Project. 2020. "Materials Data on Ti2NiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1355464. https://www.osti.gov/servlets/purl/1355464. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1355464,
title = {Materials Data on Ti2NiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {NiTi2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent NiS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are two shorter (2.35 Å) and four longer (2.40 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Ni2+ atom. In the second S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing STi3Ni2 square pyramids.},
doi = {10.17188/1355464},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}