Materials Data on Cs2RbZrOF5 by Materials Project
Cs2RbZrOF5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent O2- and ten F1- atoms to form CsO2F10 cuboctahedra that share corners with twelve equivalent CsO2F10 cuboctahedra, faces with six equivalent CsO2F10 cuboctahedra, faces with four equivalent RbOF5 octahedra, and faces with four equivalent ZrOF5 octahedra. Both Cs–O bond lengths are 3.43 Å. There are a spread of Cs–F bond distances ranging from 3.39–3.48 Å. Rb1+ is bonded to one O2- and five F1- atoms to form RbOF5 octahedra that share corners with six equivalent ZrOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Rb–O bond length is 2.77 Å. There are four shorter (2.73 Å) and one longer (2.79 Å) Rb–F bond lengths. Zr4+ is bonded to one O2- and five F1- atoms to form ZrOF5 octahedra that share corners with six equivalent RbOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Zr–O bond length is 1.89 Å. There are four shorter (2.10 Å) and one longer (2.25 Å) Zr–F bond lengths. O2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Rb1+, and one Zr4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Rb1+, and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Zr4+ atom.