Materials Data on RbNiBr3 by Materials Project

Abstract

RbNiBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six equivalent NiBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six equivalent NiBr6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.72 Å) and six longer (3.88 Å) Rb–Br bond lengths. Ni2+ is bonded to six equivalent Br1- atoms to form NiBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent NiBr6 octahedra. All Ni–Br bond lengths are 2.56 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Ni2+ atoms.