Materials Data on K8Zr6MnBr20 by Materials Project
K8Zr6MnBr20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a 4-coordinate geometry to four Br atoms. There are one shorter (3.21 Å) and three longer (3.40 Å) K–Br bond lengths. Zr is bonded to one Mn and five Br atoms to form a mixture of edge and corner-sharing ZrMnBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–Mn bond length is 2.43 Å. There are four shorter (2.78 Å) and one longer (2.90 Å) Zr–Br bond lengths. Mn is bonded to six equivalent Zr atoms to form MnZr6 octahedra that share corners with six equivalent BrK4Zr square pyramids. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent K and one Zr atom to form distorted BrK4Zr square pyramids that share a cornercorner with one MnZr6 octahedra, corners with four equivalent BrK4 tetrahedra, and edges with four equivalent BrK4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br site, Br is bonded to four equivalent K atoms to form corner-sharing BrK4 tetrahedra. In the third Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Zr atoms.