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Title: Materials Data on V2NiS4 by Materials Project

Abstract

NiV2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent NiS6 octahedra, edges with six equivalent VS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–S bond distances ranging from 2.30–2.51 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Ni2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4909
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; V2NiS4; Ni-S-V
OSTI Identifier:
1208483
DOI:
10.17188/1208483

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on V2NiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208483.
Persson, Kristin, & Project, Materials. Materials Data on V2NiS4 by Materials Project. United States. doi:10.17188/1208483.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on V2NiS4 by Materials Project". United States. doi:10.17188/1208483. https://www.osti.gov/servlets/purl/1208483. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1208483,
title = {Materials Data on V2NiS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NiV2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent NiS6 octahedra, edges with six equivalent VS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–S bond distances ranging from 2.30–2.51 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Ni2+ atoms.},
doi = {10.17188/1208483},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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