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Title: Materials Data on ZnNi2S5 by Materials Project

Abstract

Ni2ZnS5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.21–2.23 Å. In the second Ni4+ site, Ni4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.21–2.23 Å. Zn2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Zn–S bond distances ranging from 2.41–3.08 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Ni2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ni4+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ni4+ and one Zn2+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ni4+, two equivalent Zn2+, and one S2- atom.more » The S–S bond length is 2.13 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Ni4+, two equivalent Zn2+, and one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-12967
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; ZnNi2S5; Ni-S-Zn
OSTI Identifier:
1339670
DOI:
https://doi.org/10.17188/1339670

Citation Formats

The Materials Project. Materials Data on ZnNi2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1339670.
The Materials Project. Materials Data on ZnNi2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1339670
The Materials Project. 2020. "Materials Data on ZnNi2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1339670. https://www.osti.gov/servlets/purl/1339670. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1339670,
title = {Materials Data on ZnNi2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni2ZnS5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.21–2.23 Å. In the second Ni4+ site, Ni4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.21–2.23 Å. Zn2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Zn–S bond distances ranging from 2.41–3.08 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Ni2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ni4+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ni4+ and one Zn2+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ni4+, two equivalent Zn2+, and one S2- atom. The S–S bond length is 2.13 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Ni4+, two equivalent Zn2+, and one S2- atom.},
doi = {10.17188/1339670},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}