Materials Data on RbNiF3 by Materials Project

Abstract

RbNiF3 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 F1- atoms to form RbF12 cuboctahedra that share corners with nine RbF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven RbF12 cuboctahedra, and faces with seven NiF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are nine shorter (2.97 Å) and three longer (3.05 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight NiF6 octahedra. There are six shorter (2.97 Å) and six longer (3.00 Å) Rb–F bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with three equivalent RbF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven RbF12 cuboctahedra, and a faceface with one NiF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.04 Å) and three longer (2.05 Å) Ni–F bond lengths. In the second Ni2+ site, Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–F bond lengths are 2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Rb1+ and two Ni2+ atoms. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Ni2+ atoms.