Materials Data on Mg(InS2)2 by Materials Project

Abstract

MgIn2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgIn2S4 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 InS6 octahedra, and corners with six InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Mg–S bond distances ranging from 2.45–2.48 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 InS4 tetrahedra, edges with two equivalent MgS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.61–2.64 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of In–S bond distances ranging from 2.47–2.53 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent MgS4 tetrahedra, corners with four InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent MgS6 octahedra. There are a spread of In–S bond distances ranging from 2.62–2.70 Å. In the third In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of In–S bond distances ranging from 2.47–2.54 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent InS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (2.49 Å) and one longer (2.53 Å) In–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two In3+ atoms to form distorted SMg2In2 trigonal pyramids that share corners with seven SMgIn3 tetrahedra, corners with two equivalent SMg2In2 trigonal pyramids, an edgeedge with one SMg2In2 tetrahedra, and edges with two SMg2In2 trigonal pyramids. In the second S2- site, S2- is bonded to two Mg2+ and two equivalent In3+ atoms to form distorted SMg2In2 trigonal pyramids that share corners with seven SMgIn3 tetrahedra, corners with two equivalent SMg2In2 trigonal pyramids, an edgeedge with one SMgIn3 tetrahedra, and edges with two SMg2In2 trigonal pyramids. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the seventh S2- site, S2- is bonded to one Mg2+ and three In3+ atoms to form distorted SMgIn3 tetrahedra that share corners with two equivalent SMg2In2 tetrahedra, corners with seven SMg2In2 trigonal pyramids, edges with two SMgIn3 tetrahedra, and an edgeedge with one SMg2In2 trigonal pyramid. In the eighth S2- site, S2- is bonded to two equivalent Mg2+ and two In3+ atoms to form distorted SMg2In2 tetrahedra that share corners with two equivalent SMgIn3 tetrahedra, corners with seven SMg2In2 trigonal pyramids, edges with two SMgIn3 tetrahedra, and an edgeedge with one SMg2In2 trigonal pyramid.