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Title: Materials Data on Y2MnS4 by Materials Project

Abstract

MnY2S4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent YS6 octahedra, corners with four equivalent MnS6 octahedra, edges with three equivalent YS6 octahedra, edges with three equivalent MnS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–67°. There are a spread of Y–S bond distances ranging from 2.73–3.04 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Y–S bond distances ranging from 2.71–2.77 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent YS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent MnS6 octahedra, edges with three equivalent YS6 octahedra, andmore » edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Mn–S bond distances ranging from 2.52–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Y3+ and one Mn2+ atom to form distorted SY4Mn trigonal bipyramids that share corners with eight SY3Mn2 square pyramids, corners with five equivalent SY3Mn tetrahedra, edges with four SY3Mn2 square pyramids, an edgeedge with one SY3Mn tetrahedra, and edges with two equivalent SY4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Y3+ and two equivalent Mn2+ atoms to form SY3Mn2 square pyramids that share corners with two equivalent SY3Mn2 square pyramids, corners with two equivalent SY3Mn tetrahedra, corners with six equivalent SY4Mn trigonal bipyramids, edges with five SY3Mn2 square pyramids, edges with two equivalent SY3Mn tetrahedra, and an edgeedge with one SY4Mn trigonal bipyramid. In the third S2- site, S2- is bonded to three Y3+ and two equivalent Mn2+ atoms to form SY3Mn2 square pyramids that share corners with two equivalent SY3Mn2 square pyramids, corners with five equivalent SY3Mn tetrahedra, corners with two equivalent SY4Mn trigonal bipyramids, edges with five SY3Mn2 square pyramids, an edgeedge with one SY3Mn tetrahedra, and edges with three equivalent SY4Mn trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Y3+ and one Mn2+ atom to form distorted SY3Mn tetrahedra that share corners with seven SY3Mn2 square pyramids, corners with two equivalent SY3Mn tetrahedra, corners with five equivalent SY4Mn trigonal bipyramids, edges with three SY3Mn2 square pyramids, and an edgeedge with one SY4Mn trigonal bipyramid.« less

Authors:
Publication Date:
Other Number(s):
mp-1216082
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; Y2MnS4; Mn-S-Y
OSTI Identifier:
1753207
DOI:
https://doi.org/10.17188/1753207

Citation Formats

The Materials Project. Materials Data on Y2MnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753207.
The Materials Project. Materials Data on Y2MnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1753207
The Materials Project. 2020. "Materials Data on Y2MnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1753207. https://www.osti.gov/servlets/purl/1753207. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753207,
title = {Materials Data on Y2MnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {MnY2S4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent YS6 octahedra, corners with four equivalent MnS6 octahedra, edges with three equivalent YS6 octahedra, edges with three equivalent MnS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–67°. There are a spread of Y–S bond distances ranging from 2.73–3.04 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Y–S bond distances ranging from 2.71–2.77 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent YS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent MnS6 octahedra, edges with three equivalent YS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Mn–S bond distances ranging from 2.52–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Y3+ and one Mn2+ atom to form distorted SY4Mn trigonal bipyramids that share corners with eight SY3Mn2 square pyramids, corners with five equivalent SY3Mn tetrahedra, edges with four SY3Mn2 square pyramids, an edgeedge with one SY3Mn tetrahedra, and edges with two equivalent SY4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Y3+ and two equivalent Mn2+ atoms to form SY3Mn2 square pyramids that share corners with two equivalent SY3Mn2 square pyramids, corners with two equivalent SY3Mn tetrahedra, corners with six equivalent SY4Mn trigonal bipyramids, edges with five SY3Mn2 square pyramids, edges with two equivalent SY3Mn tetrahedra, and an edgeedge with one SY4Mn trigonal bipyramid. In the third S2- site, S2- is bonded to three Y3+ and two equivalent Mn2+ atoms to form SY3Mn2 square pyramids that share corners with two equivalent SY3Mn2 square pyramids, corners with five equivalent SY3Mn tetrahedra, corners with two equivalent SY4Mn trigonal bipyramids, edges with five SY3Mn2 square pyramids, an edgeedge with one SY3Mn tetrahedra, and edges with three equivalent SY4Mn trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Y3+ and one Mn2+ atom to form distorted SY3Mn tetrahedra that share corners with seven SY3Mn2 square pyramids, corners with two equivalent SY3Mn tetrahedra, corners with five equivalent SY4Mn trigonal bipyramids, edges with three SY3Mn2 square pyramids, and an edgeedge with one SY4Mn trigonal bipyramid.},
doi = {10.17188/1753207},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}