Materials Data on MnSbSe2I by Materials Project

Abstract

MnSbSe2I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent Se2- and four equivalent I1- atoms to form MnSe2I4 octahedra that share corners with two equivalent MnSe6 octahedra, corners with four equivalent SbSe5 square pyramids, and edges with two equivalent MnSe2I4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Mn–Se bond lengths are 2.80 Å. All Mn–I bond lengths are 2.83 Å. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent MnSe2I4 octahedra, corners with four equivalent SbSe5 square pyramids, edges with two equivalent MnSe6 octahedra, and edges with six equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.67 Å) and four longer (2.79 Å) Mn–Se bond lengths. Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with four MnSe2I4 octahedra, edges with three equivalent MnSe6 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 13–66°. There are a spread of Sb–Se bond distances ranging from 2.64–3.17 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Sb3+ atoms. I1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms.