Materials Data on RbMgCl3 by Materials Project

Abstract

RbMgCl3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent MgCl6 octahedra. There are six shorter (3.60 Å) and six longer (3.65 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with six equivalent MgCl6 octahedra, faces with eight RbCl12 cuboctahedra, and faces with six equivalent MgCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.60 Å) and six longer (3.72 Å) Rb–Cl bond lengths. Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra, corners with three equivalent MgCl6 octahedra, faces with seven RbCl12 cuboctahedra, and a faceface with one MgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Cl bond lengths are 2.52 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Mg2+ atoms.