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Title: Materials Data on Tb2MgS4 by Materials Project

Abstract

MgTb2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six TbS6 octahedra and edges with three TbS6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Mg–S bond distances ranging from 2.40–2.48 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four TbS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Tb–S bond distances ranging from 2.72–2.79 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with eight TbS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent TbS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Tb–S bond distances ranging from 2.74–2.83 Å. There are three inequivalent S2- sites. In the first S2-more » site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tb3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tb3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Tb3+ atoms to form distorted corner-sharing STb3Mg trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1232097
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; Tb2MgS4; Mg-S-Tb
OSTI Identifier:
1678561
DOI:
https://doi.org/10.17188/1678561

Citation Formats

The Materials Project. Materials Data on Tb2MgS4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1678561.
The Materials Project. Materials Data on Tb2MgS4 by Materials Project. United States. doi:https://doi.org/10.17188/1678561
The Materials Project. 2019. "Materials Data on Tb2MgS4 by Materials Project". United States. doi:https://doi.org/10.17188/1678561. https://www.osti.gov/servlets/purl/1678561. Pub date:Wed Jan 16 00:00:00 EST 2019
@article{osti_1678561,
title = {Materials Data on Tb2MgS4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTb2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six TbS6 octahedra and edges with three TbS6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Mg–S bond distances ranging from 2.40–2.48 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four TbS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Tb–S bond distances ranging from 2.72–2.79 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with eight TbS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent TbS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Tb–S bond distances ranging from 2.74–2.83 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tb3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tb3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Tb3+ atoms to form distorted corner-sharing STb3Mg trigonal pyramids.},
doi = {10.17188/1678561},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}