Materials Data on CsMgBr3 by Materials Project
CsMgBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent MgBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent MgBr6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.91 Å) and six longer (4.08 Å) Cs–Br bond lengths. Mg2+ is bonded to six equivalent Br1- atoms to form MgBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent MgBr6 octahedra. All Mg–Br bond lengths are 2.70 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.