Title: Materials Data on Dy2MgS4 by Materials Project

Abstract

MgDy2S4 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 DyS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four DyS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four DyS6 octahedra, and edges with three DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Mg–S bond distances ranging from 2.54–2.81 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four DyS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four DyS6 octahedra, and edges with three DyS7 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 Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalentmore » DyS6 octahedra, corners with four DyS7 pentagonal bipyramids, an edgeedge with one DyS6 octahedra, edges with four MgS6 octahedra, and edges with three DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Dy–S bond distances ranging from 2.69–2.76 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent DyS6 octahedra, corners with four DyS7 pentagonal bipyramids, an edgeedge with one DyS6 octahedra, edges with four MgS6 octahedra, and edges with three DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Dy–S bond distances ranging from 2.68–2.78 Å. In the third Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four DyS6 octahedra, edges with three MgS6 octahedra, edges with three DyS6 octahedra, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–69°. There are a spread of Dy–S bond distances ranging from 2.72–3.02 Å. In the fourth Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four DyS6 octahedra, edges with three MgS6 octahedra, edges with three DyS6 octahedra, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Dy–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 Dy3+ atoms to form distorted SDy3Mg2 trigonal bipyramids that share corners with two equivalent SDy3Mg2 square pyramids, corners with three equivalent SDy3Mg tetrahedra, corners with two equivalent SDy3Mg2 trigonal bipyramids, edges with five SDy3Mg2 square pyramids, and edges with three SDy3Mg2 trigonal bipyramids. In the second S2- site, S2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SDy3Mg2 trigonal bipyramids that share corners with six SDy3Mg2 square pyramids, corners with two equivalent SDy3Mg tetrahedra, corners with two equivalent SDy3Mg2 trigonal bipyramids, edges with three SDy3Mg2 square pyramids, an edgeedge with one SDy3Mg tetrahedra, and edges with three SDy3Mg2 trigonal bipyramids. In the third S2- site, S2- is bonded to one Mg2+ and three Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy3Mg tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Dy3+ atoms. In the fifth S2- site, S2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SDy3Mg2 square pyramids that share a cornercorner with one SDy3Mg tetrahedra, corners with eight SDy3Mg2 trigonal bipyramids, edges with four SDy3Mg2 square pyramids, an edgeedge with one SDy3Mg tetrahedra, and edges with two SDy3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SDy3Mg2 square pyramids that share corners with two equivalent SDy4Mg square pyramids, a cornercorner with one SDy3Mg tetrahedra, corners with six SDy3Mg2 trigonal bipyramids, edges with three SDy3Mg2 square pyramids, an edgeedge with one SDy3Mg tetrahedra, and edges with three SDy3Mg2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Mg2+ and four Dy3+ atoms to form distorted SDy4Mg square pyramids that share corners with two equivalent SDy3Mg2 square pyramids, corners with two equivalent SDy3Mg tetrahedra, corners with two equivalent SDy4Mg trigonal bipyramids, edges with three SDy3Mg2 square pyramids, an edgeedge with one SDy3Mg tetrahedra, and edges with five SDy3Mg2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to one Mg2+ and four Dy3+ atoms to form distorted SDy4Mg trigonal bipyramids that share corners with eight SDy3Mg2 square pyramids, corners with three equivalent SDy3Mg tetrahedra, edges with two SDy3Mg2 square pyramids, and edges with four SDy3Mg2 trigonal bipyramids.« less

Authors:

The Materials Project

Publication Date:

2020-04-29

Other Number(s):

mp-1232127

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; Dy2MgS4; Dy-Mg-S

OSTI Identifier:

1732296

DOI:

https://doi.org/10.17188/1732296