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Title: Materials Data on Nd2MgS4 by Materials Project

Abstract

MgNd2S4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent NdS6 octahedra, and corners with six NdS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Mg–S bond distances ranging from 2.41–2.52 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form distorted MgS6 octahedra that share a cornercorner with one MgS4 tetrahedra, corners with three NdS5 trigonal bipyramids, edges with two equivalent MgS6 octahedra, and edges with four equivalent NdS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.70–3.14 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to five S2- atoms to form distorted NdS5 trigonal bipyramids that share a cornercorner with one NdS6 octahedra, corners with two equivalent MgS6 octahedra, corners with three equivalent MgS4 tetrahedra, corners with two equivalent NdS5 trigonal bipyramids, and an edgeedge with one NdS5 trigonal bipyramid. The corner-sharing octahedra tilt anglesmore » range from 61–65°. There are a spread of Nd–S bond distances ranging from 2.66–3.10 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with two equivalent MgS4 tetrahedra, corners with three NdS5 trigonal bipyramids, edges with two equivalent NdS6 octahedra, and edges with four equivalent MgS6 octahedra. There are a spread of Nd–S bond distances ranging from 2.88–2.96 Å. In the third Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Nd–S bond distances ranging from 2.65–3.15 Å. In the fourth Nd3+ site, Nd3+ is bonded to five S2- atoms to form distorted NdS5 trigonal bipyramids that share a cornercorner with one MgS6 octahedra, corners with two equivalent NdS6 octahedra, corners with three equivalent MgS4 tetrahedra, corners with two equivalent NdS5 trigonal bipyramids, and edges with two NdS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Nd–S bond distances ranging from 2.65–3.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd2Mg2 tetrahedra. In the second S2- site, S2- is bonded to two Mg2+ and two equivalent Nd3+ atoms to form distorted SNd2Mg2 tetrahedra that share corners with twelve SNd2Mg2 tetrahedra and edges with three SNd3Mg tetrahedra. In the third S2- site, S2- is bonded to one Mg2+ and three Nd3+ atoms to form distorted SNd3Mg tetrahedra that share corners with eight SNd2Mg2 tetrahedra and edges with two SNd3Mg tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal planar geometry to three Nd3+ atoms. In the fifth S2- site, S2- is bonded to one Mg2+ and three Nd3+ atoms to form distorted SNd3Mg tetrahedra that share corners with eight SNd2Mg2 tetrahedra and edges with two SNd3Mg tetrahedra. In the sixth S2- site, S2- is bonded to one Mg2+ and three Nd3+ atoms to form distorted SNd3Mg tetrahedra that share corners with eight SNd2Mg2 tetrahedra and edges with two SNd3Mg tetrahedra. In the seventh S2- site, S2- is bonded to one Mg2+ and three Nd3+ atoms to form distorted SNd3Mg tetrahedra that share corners with twelve SNd2Mg2 tetrahedra and edges with three SNd3Mg tetrahedra. In the eighth S2- site, S2- is bonded to two equivalent Mg2+ and two Nd3+ atoms to form SNd2Mg2 tetrahedra that share corners with twelve SNd2Mg2 tetrahedra and edges with three SNd3Mg tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1232079
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:
1663466
DOI:
https://doi.org/10.17188/1663466

Citation Formats

The Materials Project. Materials Data on Nd2MgS4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663466.
The Materials Project. Materials Data on Nd2MgS4 by Materials Project. United States. doi:https://doi.org/10.17188/1663466
The Materials Project. 2019. "Materials Data on Nd2MgS4 by Materials Project". United States. doi:https://doi.org/10.17188/1663466. https://www.osti.gov/servlets/purl/1663466. Pub date:Wed Jan 16 00:00:00 EST 2019
@article{osti_1663466,
title = {Materials Data on Nd2MgS4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgNd2S4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent NdS6 octahedra, and corners with six NdS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Mg–S bond distances ranging from 2.41–2.52 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form distorted MgS6 octahedra that share a cornercorner with one MgS4 tetrahedra, corners with three NdS5 trigonal bipyramids, edges with two equivalent MgS6 octahedra, and edges with four equivalent NdS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.70–3.14 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to five S2- atoms to form distorted NdS5 trigonal bipyramids that share a cornercorner with one NdS6 octahedra, corners with two equivalent MgS6 octahedra, corners with three equivalent MgS4 tetrahedra, corners with two equivalent NdS5 trigonal bipyramids, and an edgeedge with one NdS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Nd–S bond distances ranging from 2.66–3.10 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with two equivalent MgS4 tetrahedra, corners with three NdS5 trigonal bipyramids, edges with two equivalent NdS6 octahedra, and edges with four equivalent MgS6 octahedra. There are a spread of Nd–S bond distances ranging from 2.88–2.96 Å. In the third Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Nd–S bond distances ranging from 2.65–3.15 Å. In the fourth Nd3+ site, Nd3+ is bonded to five S2- atoms to form distorted NdS5 trigonal bipyramids that share a cornercorner with one MgS6 octahedra, corners with two equivalent NdS6 octahedra, corners with three equivalent MgS4 tetrahedra, corners with two equivalent NdS5 trigonal bipyramids, and edges with two NdS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Nd–S bond distances ranging from 2.65–3.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd2Mg2 tetrahedra. In the second S2- site, S2- is bonded to two Mg2+ and two equivalent Nd3+ atoms to form distorted SNd2Mg2 tetrahedra that share corners with twelve SNd2Mg2 tetrahedra and edges with three SNd3Mg tetrahedra. In the third S2- site, S2- is bonded to one Mg2+ and three Nd3+ atoms to form distorted SNd3Mg tetrahedra that share corners with eight SNd2Mg2 tetrahedra and edges with two SNd3Mg tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal planar geometry to three Nd3+ atoms. In the fifth S2- site, S2- is bonded to one Mg2+ and three Nd3+ atoms to form distorted SNd3Mg tetrahedra that share corners with eight SNd2Mg2 tetrahedra and edges with two SNd3Mg tetrahedra. In the sixth S2- site, S2- is bonded to one Mg2+ and three Nd3+ atoms to form distorted SNd3Mg tetrahedra that share corners with eight SNd2Mg2 tetrahedra and edges with two SNd3Mg tetrahedra. In the seventh S2- site, S2- is bonded to one Mg2+ and three Nd3+ atoms to form distorted SNd3Mg tetrahedra that share corners with twelve SNd2Mg2 tetrahedra and edges with three SNd3Mg tetrahedra. In the eighth S2- site, S2- is bonded to two equivalent Mg2+ and two Nd3+ atoms to form SNd2Mg2 tetrahedra that share corners with twelve SNd2Mg2 tetrahedra and edges with three SNd3Mg tetrahedra.},
doi = {10.17188/1663466},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}