DOI: 10.17188/1733086
title: Materials Data on Y2MgS4 by Materials Project

description: MgY2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgY2S4 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 YS6 octahedra, and corners with six YS4 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 YS4 tetrahedra, edges with two equivalent MgS6 octahedra, and edges with four equivalent YS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.69–2.76 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to four S2- atoms to form YS4 tetrahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four YS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Y–S bond distances ranging from 2.57–2.61 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent MgS4 tetrahedra, corners with four YS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent MgS6 octahedra. There are a spread of Y–S bond distances ranging from 2.75–2.83 Å. In the third Y3+ site, Y3+ is bonded to four S2- atoms to form YS4 tetrahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four YS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Y–S bond distances ranging from 2.57–2.61 Å. In the fourth Y3+ site, Y3+ is bonded to four S2- atoms to form YS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent YS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four YS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Y–S bond distances ranging from 2.58–2.60 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing SY2Mg2 tetrahedra. In the second S2- site, S2- is bonded to two Mg2+ and two equivalent Y3+ atoms to form distorted SY2Mg2 tetrahedra that share corners with nine SY2Mg2 tetrahedra and edges with three SY3Mg tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Y3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Y3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Y3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Y3+ atoms. In the seventh S2- site, S2- is bonded to one Mg2+ and three Y3+ atoms to form distorted SY3Mg tetrahedra that share corners with nine SY2Mg2 tetrahedra and edges with three SY3Mg tetrahedra. In the eighth S2- site, S2- is bonded to two equivalent Mg2+ and two Y3+ atoms to form distorted SY2Mg2 tetrahedra that share corners with nine SY2Mg2 tetrahedra and edges with three SY3Mg tetrahedra.