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Title: Materials Data on Tb2MnS4 by Materials Project

Abstract

Tb2MnS4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.06 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with three equivalent MnS6 octahedra, edges with two equivalent TbS6 octahedra, and edges with three equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Tb–S bond distances ranging from 2.71–2.78 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent TbS6 octahedra, edges with two equivalent MnS6 octahedra, and edges with three equivalent TbS6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Mn–S bond distances ranging from 2.50–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Tb3+ and one Mn2+ atom to form distorted STb4Mn trigonal bipyramids that share corners with eight STb3Mn2 square pyramids, corners with five equivalent STb3Mn tetrahedra, edges with four STb3Mn2more » square pyramids, an edgeedge with one STb3Mn tetrahedra, and edges with two equivalent STb4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Tb3+ and two equivalent Mn2+ atoms to form STb3Mn2 square pyramids that share corners with two equivalent STb3Mn2 square pyramids, corners with two equivalent STb3Mn tetrahedra, corners with six equivalent STb4Mn trigonal bipyramids, edges with five STb3Mn2 square pyramids, edges with two equivalent STb3Mn tetrahedra, and an edgeedge with one STb4Mn trigonal bipyramid. In the third S2- site, S2- is bonded to three Tb3+ and two equivalent Mn2+ atoms to form STb3Mn2 square pyramids that share corners with two equivalent STb3Mn2 square pyramids, corners with five equivalent STb3Mn tetrahedra, corners with two equivalent STb4Mn trigonal bipyramids, edges with five STb3Mn2 square pyramids, an edgeedge with one STb3Mn tetrahedra, and edges with three equivalent STb4Mn trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Tb3+ and one Mn2+ atom to form distorted STb3Mn tetrahedra that share corners with seven STb3Mn2 square pyramids, corners with two equivalent STb3Mn tetrahedra, corners with five equivalent STb4Mn trigonal bipyramids, edges with three STb3Mn2 square pyramids, and an edgeedge with one STb4Mn trigonal bipyramid.« less

Authors:
Publication Date:
Other Number(s):
mp-1217708
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; Tb2MnS4; Mn-S-Tb
OSTI Identifier:
1708139
DOI:
https://doi.org/10.17188/1708139

Citation Formats

The Materials Project. Materials Data on Tb2MnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708139.
The Materials Project. Materials Data on Tb2MnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1708139
The Materials Project. 2020. "Materials Data on Tb2MnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1708139. https://www.osti.gov/servlets/purl/1708139. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1708139,
title = {Materials Data on Tb2MnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb2MnS4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.06 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with three equivalent MnS6 octahedra, edges with two equivalent TbS6 octahedra, and edges with three equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Tb–S bond distances ranging from 2.71–2.78 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent TbS6 octahedra, edges with two equivalent MnS6 octahedra, and edges with three equivalent TbS6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Mn–S bond distances ranging from 2.50–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Tb3+ and one Mn2+ atom to form distorted STb4Mn trigonal bipyramids that share corners with eight STb3Mn2 square pyramids, corners with five equivalent STb3Mn tetrahedra, edges with four STb3Mn2 square pyramids, an edgeedge with one STb3Mn tetrahedra, and edges with two equivalent STb4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Tb3+ and two equivalent Mn2+ atoms to form STb3Mn2 square pyramids that share corners with two equivalent STb3Mn2 square pyramids, corners with two equivalent STb3Mn tetrahedra, corners with six equivalent STb4Mn trigonal bipyramids, edges with five STb3Mn2 square pyramids, edges with two equivalent STb3Mn tetrahedra, and an edgeedge with one STb4Mn trigonal bipyramid. In the third S2- site, S2- is bonded to three Tb3+ and two equivalent Mn2+ atoms to form STb3Mn2 square pyramids that share corners with two equivalent STb3Mn2 square pyramids, corners with five equivalent STb3Mn tetrahedra, corners with two equivalent STb4Mn trigonal bipyramids, edges with five STb3Mn2 square pyramids, an edgeedge with one STb3Mn tetrahedra, and edges with three equivalent STb4Mn trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Tb3+ and one Mn2+ atom to form distorted STb3Mn tetrahedra that share corners with seven STb3Mn2 square pyramids, corners with two equivalent STb3Mn tetrahedra, corners with five equivalent STb4Mn trigonal bipyramids, edges with three STb3Mn2 square pyramids, and an edgeedge with one STb4Mn trigonal bipyramid.},
doi = {10.17188/1708139},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}