Materials Data on MnBiSe2I by Materials Project

Abstract

MnBiSe2I 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 six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent MnSe2I4 octahedra and edges with two equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.68 Å) and four longer (2.80 Å) Mn–Se bond lengths. In the second 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 and edges with two equivalent MnSe2I4 octahedra. The corner-sharing octahedral tilt angles are 41°. Both Mn–Se bond lengths are 2.75 Å. All Mn–I bond lengths are 2.86 Å. Bi3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.20 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms. I1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms.