DOI: 10.17188/1722630
title: Materials Data on Rb5Mo3O3F14 by Materials Project

description: (Rb30Mo18O18F83)2F2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional and consists of one hydrofluoric acid molecule and one Rb30Mo18O18F83 framework. In the Rb30Mo18O18F83 framework, there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.91–3.16 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to one O2- and seven F1- atoms. The Rb–O bond length is 2.89 Å. There are a spread of Rb–F bond distances ranging from 2.78–3.47 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are one shorter (3.07 Å) and two longer (3.51 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.79–3.43 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to three O2- and seven F1- atoms. There are one shorter (3.18 Å) and two longer (3.55 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 3.01–3.38 Å. There are three inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing MoOF5 octahedra. The corner-sharing octahedral tilt angles are 15°. The Mo–O bond length is 1.72 Å. There are a spread of Mo–F bond distances ranging from 1.98–2.22 Å. In the second Mo5+ site, Mo5+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing MoOF5 octahedra. The corner-sharing octahedral tilt angles are 15°. The Mo–O bond length is 1.72 Å. There are a spread of Mo–F bond distances ranging from 1.99–2.19 Å. In the third Mo5+ site, Mo5+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing MoOF5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Mo–O bond length is 1.71 Å. There are four shorter (1.99 Å) and one longer (2.19 Å) Mo–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Mo5+ atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo5+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo5+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Rb1+ and two equivalent Mo5+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo5+ atom. In the eighth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Rb1+ atoms. In the ninth F1- site, F1- is bonded in a distorted linear geometry to one Rb1+ and two Mo5+ atoms.