Materials Data on RbCrF3 by Materials Project

Abstract

RbCrF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent CrF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.00–3.12 Å. Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–F bond distances ranging from 2.04–2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form a mixture of distorted face, edge, and corner-sharing FRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Cr2+ atoms.