Materials Data on Rb2Mo(OF2)2 by Materials Project

Rb2MoO2F4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to four equivalent O2- and seven F1- atoms. There are two shorter (3.03 Å) and two longer (3.31 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to four equivalent O2- and seven F1- atoms. There are two shorter (3.09 Å) and two longer (3.20 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 3.04–3.14 Å. Mo6+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mo–O bond lengths are 1.82 Å. There are a spread of Mo–F bond distances ranging from 1.94–2.00 Å. O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.