Materials Data on MnInGaS4 by Materials Project
MnGaInS4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnGaInS4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent MnS4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.36 Å) and one longer (2.51 Å) Mn–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.48 Å) and three longer (2.51 Å) In–S bond lengths. Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent MnS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent GaS6 octahedra. There are three shorter (2.53 Å) and three longer (2.64 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn2+ atoms. In the third S2- site, S2- is bonded to one In3+ and three equivalent Ga3+ atoms to form distorted SInGa3 trigonal pyramids that share corners with three equivalent SMnGa3 tetrahedra, corners with six equivalent SInGa3 trigonal pyramids, and edges with three equivalent SMnGa3 tetrahedra. In the fourth S2- site, S2- is bonded to one Mn2+ and three equivalent Ga3+ atoms to form SMnGa3 tetrahedra that share corners with six equivalent SMnGa3 tetrahedra, corners with three equivalent SInGa3 trigonal pyramids, and edges with three equivalent SInGa3 trigonal pyramids.