Materials Data on K3Mo2O4F5 by Materials Project

Abstract

K3Mo2O4F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to five O2- and six F1- atoms. There are a spread of K–O bond distances ranging from 3.00–3.36 Å. There are a spread of K–F bond distances ranging from 2.85–2.99 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are one shorter (2.89 Å) and two longer (3.13 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.82–3.07 Å. In the third K1+ site, K1+ is bonded in a 11-coordinate geometry to five O2- and six F1- atoms. There are a spread of K–O bond distances ranging from 3.04–3.34 Å. There are a spread of K–F bond distances ranging from 2.69–3.09 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to three O2- and three F1- atoms to form a mixture of distorted corner and edge-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 11°. There is one shorter (1.74 Å) and two longer (1.99 Å) Mo–O bond length. There are two shorter (2.05 Å) and one longer (2.23 Å) Mo–F bond lengths. In the second Mo5+ site, Mo5+ is bonded to three O2- and three F1- atoms to form a mixture of distorted corner and edge-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 11°. There is one shorter (1.72 Å) and two longer (1.99 Å) Mo–O bond length. There are two shorter (2.08 Å) and one longer (2.23 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 K1+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four K1+ and one Mo5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to three K1+ and two Mo5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Mo5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Mo5+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and two Mo5+ atoms.