Materials Data on K2MoHO3F4 by Materials Project

Abstract

K2MoHO3F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.83 Å) and one longer (2.94 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.72–3.08 Å. In the second K site, K is bonded in a 6-coordinate geometry to two equivalent H, two O, and four F atoms. There are one shorter (3.00 Å) and one longer (3.11 Å) K–H bond lengths. There are one shorter (2.74 Å) and one longer (2.94 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.71–2.84 Å. Mo is bonded in a distorted pentagonal bipyramidal geometry to three O and four F atoms. There is one shorter (1.72 Å) and two longer (1.97 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 2.00–2.09 Å. H is bonded in a distorted water-like geometry to two equivalent K atoms. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. There are four inequivalent F sites. In the first F site, F is bonded to three K and one Mo atom to form a mixture of distorted edge and corner-sharing FK3Mo tetrahedra. In the second F site, F is bonded in a 3-coordinate geometry to two K and one Mo atom. In the third F site, F is bonded to three K and one Mo atom to form a mixture of distorted edge and corner-sharing FK3Mo tetrahedra. In the fourth F site, F is bonded in a 1-coordinate geometry to three K and one Mo atom.