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Title: Materials Data on NdMgS3 by Materials Project

Abstract

MgNdS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form distorted MgS6 octahedra that share corners with four equivalent NdS6 pentagonal pyramids, edges with three equivalent MgS6 octahedra, and edges with four equivalent NdS6 pentagonal pyramids. There are a spread of Mg–S bond distances ranging from 2.55–2.88 Å. Nd3+ is bonded to six S+1.67- atoms to form distorted NdS6 pentagonal pyramids that share corners with four equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, an edgeedge with one NdS6 pentagonal pyramid, and a faceface with one NdS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of Nd–S bond distances ranging from 2.77–3.00 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Nd3+ atoms. In the second S+1.67- site, S+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Nd3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1232174
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; NdMgS3; Mg-Nd-S
OSTI Identifier:
1698619
DOI:
https://doi.org/10.17188/1698619

Citation Formats

The Materials Project. Materials Data on NdMgS3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1698619.
The Materials Project. Materials Data on NdMgS3 by Materials Project. United States. doi:https://doi.org/10.17188/1698619
The Materials Project. 2019. "Materials Data on NdMgS3 by Materials Project". United States. doi:https://doi.org/10.17188/1698619. https://www.osti.gov/servlets/purl/1698619. Pub date:Wed Jan 16 00:00:00 EST 2019
@article{osti_1698619,
title = {Materials Data on NdMgS3 by Materials Project},
author = {The Materials Project},
abstractNote = {MgNdS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form distorted MgS6 octahedra that share corners with four equivalent NdS6 pentagonal pyramids, edges with three equivalent MgS6 octahedra, and edges with four equivalent NdS6 pentagonal pyramids. There are a spread of Mg–S bond distances ranging from 2.55–2.88 Å. Nd3+ is bonded to six S+1.67- atoms to form distorted NdS6 pentagonal pyramids that share corners with four equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, an edgeedge with one NdS6 pentagonal pyramid, and a faceface with one NdS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of Nd–S bond distances ranging from 2.77–3.00 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Nd3+ atoms. In the second S+1.67- site, S+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Nd3+ atoms.},
doi = {10.17188/1698619},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}