Materials Data on ScMn2Ga3S8 by Materials Project

Abstract

ScMn2Ga3S8 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one ScMn2Ga3S8 sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded to four S2- atoms to form ScS4 tetrahedra that share corners with three MnS6 octahedra, corners with two equivalent ScS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Sc–S bond distances ranging from 2.35–2.50 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one ScS4 tetrahedra, corners with five GaS4 tetrahedra, and edges with six MnS6 octahedra. There are three shorter (2.55 Å) and three longer (2.56 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent ScS4 tetrahedra, corners with four GaS4 tetrahedra, and edges with six MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.54–2.59 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MnS6 octahedra, corners with two equivalent GaS4 tetrahedra, and corners with four equivalent ScS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Ga–S bond distances ranging from 2.24–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MnS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are one shorter (2.23 Å) and three longer (2.40 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MnS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–S bond distances ranging from 2.23–2.40 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Sc3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Sc3+ and two equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded to one Sc3+ and three Mn2+ atoms to form distorted SScMn3 trigonal pyramids that share corners with nine SScMn3 trigonal pyramids and edges with three SMn3Ga trigonal pyramids. In the sixth S2- site, S2- is bonded to three Mn2+ and one Ga3+ atom to form distorted SMn3Ga trigonal pyramids that share corners with nine SScMn3 trigonal pyramids and edges with three SMn3Ga trigonal pyramids. In the seventh S2- site, S2- is bonded to three Mn2+ and one Ga3+ atom to form distorted SMn3Ga trigonal pyramids that share corners with nine SMn3Ga trigonal pyramids and edges with three SScMn3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Mn2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMn3Ga trigonal pyramids.