Materials Data on RbTeOF4 by Materials Project

Abstract

RbTeOF4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (3.08 Å) and one longer (3.39 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.22 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (3.03 Å) and one longer (3.33 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.85–3.20 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a square pyramidal geometry to one O and four F atoms. The Te–O bond length is 1.95 Å. There are a spread of Te–F bond distances ranging from 2.02–2.05 Å. In the second Te site, Te is bonded in a square pyramidal geometry to one O and four F atoms. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 2.02–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Rb and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one Te atom. There are eight inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Rb and one Te atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one Rb and one Te atom. In the third F site, F is bonded in a distorted trigonal planar geometry to two equivalent Rb and one Te atom. In the fourth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Rb and one Te atom. In the fifth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Rb and one Te atom. In the sixth F site, F is bonded in a 3-coordinate geometry to two equivalent Rb and one Te atom. In the seventh F site, F is bonded in a 1-coordinate geometry to two equivalent Rb and one Te atom. In the eighth F site, F is bonded in a distorted bent 120 degrees geometry to one Rb and one Te atom.