Materials Data on MgScSe3 by Materials Project
MgScSe3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Se+1.67- atoms to form MgSe6 octahedra that share corners with nine equivalent ScSe6 octahedra, edges with three equivalent MgSe6 octahedra, and a faceface with one ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are three shorter (2.67 Å) and three longer (2.80 Å) Mg–Se bond lengths. Sc3+ is bonded to six equivalent Se+1.67- atoms to form ScSe6 octahedra that share corners with nine equivalent MgSe6 octahedra, edges with three equivalent ScSe6 octahedra, and a faceface with one MgSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are three shorter (2.68 Å) and three longer (2.72 Å) Sc–Se bond lengths. Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2Sc2 trigonal pyramids.