Materials Data on CsMnI3 by Materials Project
CsMnI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent MnI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent MnI6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (4.18 Å) and six longer (4.30 Å) Cs–I bond lengths. Mn2+ is bonded to six equivalent I1- atoms to form MnI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent MnI6 octahedra. All Mn–I bond lengths are 2.92 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Mn2+ atoms.