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Title: Materials Data on Nd2MgS4 by Materials Project

Abstract

MgNd2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four NdS6 octahedra, edges with four NdS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mg–S bond distances ranging from 2.53–2.67 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with three equivalent NdS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six NdS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Nd–S bond distances ranging from 2.78–2.92 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with three equivalent NdS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four NdS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Nd–S bond distances ranging from 2.73–2.97 Å. There aremore » four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SNd2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Nd3+ atoms to form SNd3Mg2 square pyramids that share corners with two equivalent SNd2Mg3 square pyramids and edges with five SNd3Mg2 square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1232070
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; Nd2MgS4; Mg-Nd-S
OSTI Identifier:
1708200
DOI:
https://doi.org/10.17188/1708200

Citation Formats

The Materials Project. Materials Data on Nd2MgS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708200.
The Materials Project. Materials Data on Nd2MgS4 by Materials Project. United States. doi:https://doi.org/10.17188/1708200
The Materials Project. 2020. "Materials Data on Nd2MgS4 by Materials Project". United States. doi:https://doi.org/10.17188/1708200. https://www.osti.gov/servlets/purl/1708200. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1708200,
title = {Materials Data on Nd2MgS4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgNd2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four NdS6 octahedra, edges with four NdS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mg–S bond distances ranging from 2.53–2.67 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with three equivalent NdS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six NdS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Nd–S bond distances ranging from 2.78–2.92 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with three equivalent NdS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four NdS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Nd–S bond distances ranging from 2.73–2.97 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SNd2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Nd3+ atoms to form SNd3Mg2 square pyramids that share corners with two equivalent SNd2Mg3 square pyramids and edges with five SNd3Mg2 square pyramids.},
doi = {10.17188/1708200},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}