DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Y2MgS4 by Materials Project

Abstract

MgY2S4 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 YS6 octahedra, edges with four YS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–S bond distances ranging from 2.55–2.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six YS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Y–S bond distances ranging from 2.70–2.83 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four YS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Y–S bond distances ranging from 2.65–2.84 Å. There aremore » four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing SY2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Y3+ atoms to form SY3Mg2 square pyramids that share corners with two equivalent SY2Mg3 square pyramids and edges with five SY3Mg2 square pyramids.« less

Publication Date:
Other Number(s):
mp-1232031
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Y2MgS4; Mg-S-Y
OSTI Identifier:
1707406
DOI:
https://doi.org/10.17188/1707406

Citation Formats

The Materials Project. Materials Data on Y2MgS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707406.
The Materials Project. Materials Data on Y2MgS4 by Materials Project. United States. doi:https://doi.org/10.17188/1707406
The Materials Project. 2020. "Materials Data on Y2MgS4 by Materials Project". United States. doi:https://doi.org/10.17188/1707406. https://www.osti.gov/servlets/purl/1707406. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1707406,
title = {Materials Data on Y2MgS4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgY2S4 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 YS6 octahedra, edges with four YS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–S bond distances ranging from 2.55–2.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six YS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Y–S bond distances ranging from 2.70–2.83 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four YS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Y–S bond distances ranging from 2.65–2.84 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing SY2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Y3+ atoms to form SY3Mg2 square pyramids that share corners with two equivalent SY2Mg3 square pyramids and edges with five SY3Mg2 square pyramids.},
doi = {10.17188/1707406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}