Title: Materials Data on Y2MgS4 by Materials Project

Abstract

MgY2S4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four YS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four YS6 octahedra, and edges with three YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Mg–S bond distances ranging from 2.55–2.80 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four YS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four YS6 octahedra, and edges with three YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Mg–S bond distances ranging from 2.56–2.73 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalentmore » YS6 octahedra, corners with four YS7 pentagonal bipyramids, an edgeedge with one YS6 octahedra, edges with four MgS6 octahedra, and edges with three YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Y–S bond distances ranging from 2.69–2.76 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent YS6 octahedra, corners with four YS7 pentagonal bipyramids, an edgeedge with one YS6 octahedra, edges with four MgS6 octahedra, and edges with three YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Y–S bond distances ranging from 2.68–2.78 Å. In the third Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four YS6 octahedra, edges with three MgS6 octahedra, edges with three YS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–69°. There are a spread of Y–S bond distances ranging from 2.73–3.02 Å. In the fourth Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four YS6 octahedra, edges with three MgS6 octahedra, edges with three YS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Y–S bond distances ranging from 2.72–3.02 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Mg2+ and three Y3+ atoms to form distorted SY3Mg2 trigonal bipyramids that share corners with two equivalent SY3Mg2 square pyramids, corners with three equivalent SY3Mg tetrahedra, corners with two equivalent SY3Mg2 trigonal bipyramids, edges with five SY3Mg2 square pyramids, and edges with three SY3Mg2 trigonal bipyramids. In the second S2- site, S2- is bonded to two Mg2+ and three Y3+ atoms to form distorted SY3Mg2 trigonal bipyramids that share corners with six SY3Mg2 square pyramids, corners with two equivalent SY3Mg tetrahedra, corners with two equivalent SY3Mg2 trigonal bipyramids, edges with three SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with three SY3Mg2 trigonal bipyramids. In the third S2- site, S2- is bonded to one Mg2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing SY3Mg tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Y3+ atoms. In the fifth S2- site, S2- is bonded to two Mg2+ and three Y3+ atoms to form distorted SY3Mg2 square pyramids that share a cornercorner with one SY3Mg tetrahedra, corners with eight SY3Mg2 trigonal bipyramids, edges with four SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with two SY3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two Mg2+ and three Y3+ atoms to form distorted SY3Mg2 square pyramids that share corners with two equivalent SY4Mg square pyramids, a cornercorner with one SY3Mg tetrahedra, corners with six SY3Mg2 trigonal bipyramids, edges with three SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with three SY3Mg2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Mg2+ and four Y3+ atoms to form distorted SY4Mg square pyramids that share corners with two equivalent SY3Mg2 square pyramids, corners with two equivalent SY3Mg tetrahedra, corners with two equivalent SY4Mg trigonal bipyramids, edges with three SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with five SY3Mg2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to one Mg2+ and four Y3+ atoms to form distorted SY4Mg trigonal bipyramids that share corners with eight SY3Mg2 square pyramids, corners with three equivalent SY3Mg tetrahedra, edges with two SY3Mg2 square pyramids, and edges with four SY3Mg2 trigonal bipyramids.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1232029

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; Y2MgS4; Mg-S-Y

OSTI Identifier:

1739218

DOI:

https://doi.org/10.17188/1739218