Materials Data on Rb2Na2Sb2O3F10 by Materials Project

Abstract

Rb2Na2Sb2O3F10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb is bonded to twelve F atoms to form distorted RbF12 cuboctahedra that share corners with four equivalent RbF12 cuboctahedra, faces with four equivalent RbF12 cuboctahedra, faces with four equivalent NaOF5 octahedra, and faces with four equivalent SbF5 square pyramids. There are a spread of Rb–F bond distances ranging from 2.89–3.18 Å. Na is bonded to one O and five F atoms to form distorted NaOF5 octahedra that share a cornercorner with one NaOF5 octahedra, corners with five equivalent SbF5 square pyramids, and faces with four equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. The Na–O bond length is 2.81 Å. There are a spread of Na–F bond distances ranging from 2.26–2.76 Å. Sb is bonded to five F atoms to form distorted SbF5 square pyramids that share corners with five equivalent NaOF5 octahedra and faces with four equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are one shorter (2.03 Å) and four longer (2.10 Å) Sb–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a tetrahedral geometry to two equivalent Na and two O atoms. Both O–O bond lengths are 1.31 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one O atom. There are five inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to two equivalent Rb, one Na, and one Sb atom. In the second F site, F is bonded in a 1-coordinate geometry to four equivalent Rb, one Na, and one Sb atom. In the third F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom. In the fourth F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom. In the fifth F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom.