Materials Data on Rb3ClO by Materials Project

Abstract

Rb3OCl 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 in a distorted linear geometry to two O2- and four Cl1- atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.88–4.06 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Cl1- atoms. Both Rb–O bond lengths are 2.71 Å. There are two shorter (3.88 Å) and two longer (4.00 Å) Rb–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Rb1+ atoms to form ORb6 octahedra that share corners with three equivalent ClRb12 cuboctahedra, corners with three equivalent ORb6 octahedra, faces with seven ClRb12 cuboctahedra, and a faceface with one ORb6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to six equivalent Rb1+ atoms to form ORb6 octahedra that share corners with six equivalent ORb6 octahedra and faces with eight ClRb12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to twelve Rb1+ atoms to form distorted ClRb12 cuboctahedra that share corners with nine ClRb12 cuboctahedra, corners with three equivalent ORb6 octahedra, faces with seven ClRb12 cuboctahedra, and faces with seven ORb6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Cl1- site, Cl1- is bonded to twelve Rb1+ atoms to form ClRb12 cuboctahedra that share corners with twelve ClRb12 cuboctahedra, faces with six equivalent ClRb12 cuboctahedra, and faces with eight ORb6 octahedra.