Materials Data on Rb2Mo(O2F)2 by Materials Project

Abstract

Rb2Mo(O2F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 11-coordinate geometry to eight equivalent O and three F atoms. There are four shorter (3.03 Å) and four longer (3.23 Å) Rb–O bond lengths. There are one shorter (2.88 Å) and two longer (3.17 Å) Rb–F bond lengths. In the second Rb site, Rb is bonded in a 11-coordinate geometry to eight equivalent O and three F atoms. There are four shorter (3.07 Å) and four longer (3.25 Å) Rb–O bond lengths. There are one shorter (3.01 Å) and two longer (3.16 Å) Rb–F bond lengths. Mo is bonded in an octahedral geometry to four equivalent O and two F atoms. All Mo–O bond lengths are 1.89 Å. There are one shorter (1.97 Å) and one longer (2.03 Å) Mo–F bond lengths. O is bonded in a distorted single-bond geometry to four Rb and one Mo atom. There are two inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to three Rb and one Mo atom. In the second F site, F is bonded in a 4-coordinate geometry to three Rb and one Mo atom.