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Title: Materials Data on Nd3MnGaS7 by Materials Project

Abstract

Nd3MnGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.06 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.55 Å) and three longer (2.63 Å) Mn–S bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ga3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1190807
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; Nd3MnGaS7; Ga-Mn-Nd-S
OSTI Identifier:
1748331
DOI:
https://doi.org/10.17188/1748331

Citation Formats

The Materials Project. Materials Data on Nd3MnGaS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748331.
The Materials Project. Materials Data on Nd3MnGaS7 by Materials Project. United States. doi:https://doi.org/10.17188/1748331
The Materials Project. 2020. "Materials Data on Nd3MnGaS7 by Materials Project". United States. doi:https://doi.org/10.17188/1748331. https://www.osti.gov/servlets/purl/1748331. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1748331,
title = {Materials Data on Nd3MnGaS7 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3MnGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.06 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.55 Å) and three longer (2.63 Å) Mn–S bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ga3+ atom.},
doi = {10.17188/1748331},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}