Materials Data on KMoO4 by Materials Project

Abstract

KMoO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.70–2.91 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.66–3.20 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.10 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.36 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the second O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Mo atoms. In the third O site, O is bonded in a 3-coordinate geometry to one K and two Mo atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the eighth O site, O is bonded in a water-like geometry to two K atoms.