Materials Data on MnSbSe2Br by Materials Project
MnSbSe2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- and two equivalent Br1- atoms to form MnSe4Br2 octahedra that share corners with two equivalent MnSe4Br2 octahedra, corners with four equivalent SbSe5 square pyramids, edges with two equivalent MnSe4Br2 octahedra, and edges with three equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mn–Se bond distances ranging from 2.68–2.80 Å. Both Mn–Br bond lengths are 2.64 Å. Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with four equivalent MnSe4Br2 octahedra, edges with three equivalent MnSe4Br2 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 12–66°. There are a spread of Sb–Se bond distances ranging from 2.64–3.15 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. Br1- is bonded in a water-like geometry to two equivalent Mn2+ atoms.