DOI: 10.17188/1690580
title: Materials Data on Dy2MgS4 by Materials Project

description: MgDy2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgDy2S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent DyS6 octahedra, and corners with six DyS4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–S bond distances ranging from 2.44–2.48 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one MgS4 tetrahedra, corners with five DyS4 tetrahedra, edges with two equivalent MgS6 octahedra, and edges with four equivalent DyS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.69–2.75 Å. There are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to four S2- atoms to form DyS4 tetrahedra that share a cornercorner with one DyS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four DyS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are one shorter (2.57 Å) and three longer (2.60 Å) Dy–S bond lengths. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with two equivalent MgS4 tetrahedra, corners with four DyS4 tetrahedra, edges with two equivalent DyS6 octahedra, and edges with four equivalent MgS6 octahedra. There are a spread of Dy–S bond distances ranging from 2.74–2.83 Å. In the third Dy3+ site, Dy3+ is bonded to four S2- atoms to form DyS4 tetrahedra that share a cornercorner with one DyS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four DyS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Dy–S bond distances ranging from 2.57–2.60 Å. In the fourth Dy3+ site, Dy3+ is bonded to four S2- atoms to form DyS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent DyS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four DyS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are two shorter (2.58 Å) and two longer (2.59 Å) Dy–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Dy3+ atoms to form a mixture of distorted corner and edge-sharing SDy2Mg2 tetrahedra. In the second S2- site, S2- is bonded to two Mg2+ and two equivalent Dy3+ atoms to form distorted SDy2Mg2 tetrahedra that share corners with nine SDy2Mg2 tetrahedra and edges with three SDy3Mg tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Dy3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Dy3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Dy3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Dy3+ atoms. In the seventh S2- site, S2- is bonded to one Mg2+ and three Dy3+ atoms to form distorted SDy3Mg tetrahedra that share corners with nine SDy2Mg2 tetrahedra and edges with three SDy3Mg tetrahedra. In the eighth S2- site, S2- is bonded to two equivalent Mg2+ and two Dy3+ atoms to form distorted SDy2Mg2 tetrahedra that share corners with nine SDy2Mg2 tetrahedra and edges with three SDy3Mg tetrahedra.