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Title: Materials Data on Mn(NbS2)4 by Materials Project

Abstract

Mn(NbS2)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent MnS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.47 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent MnS6 octahedra. All Nb–S bond lengths are 2.50 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Mn–S bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Mn2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3669
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; Mn(NbS2)4; Mn-Nb-S
OSTI Identifier:
1207213
DOI:
10.17188/1207213

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn(NbS2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207213.
Persson, Kristin, & Project, Materials. Materials Data on Mn(NbS2)4 by Materials Project. United States. doi:10.17188/1207213.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn(NbS2)4 by Materials Project". United States. doi:10.17188/1207213. https://www.osti.gov/servlets/purl/1207213. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1207213,
title = {Materials Data on Mn(NbS2)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mn(NbS2)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent MnS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.47 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent MnS6 octahedra. All Nb–S bond lengths are 2.50 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Mn–S bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Mn2+ atom.},
doi = {10.17188/1207213},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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