Materials Data on K4MoO8 by Materials Project

Abstract

K4MoO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.60–3.04 Å. In the second K site, K is bonded in a 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.56–3.31 Å. In the third K site, K is bonded in a 2-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.73–3.28 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.31 Å. Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.10 Å. There are eight inequivalent O sites. In the first O site, O is bonded to three K and one O atom to form distorted corner-sharing OK3O trigonal pyramids. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the third O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K and two O atoms. The O–O bond length is 1.47 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. In the sixth O site, O is bonded in a 4-coordinate geometry to four K and one Mo atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. The O–O bond length is 1.54 Å. In the eighth O site, O is bonded to five K, one Mo, and one O atom to form distorted OK5MoO pentagonal bipyramids that share corners with two equivalent OK5MoO pentagonal bipyramids and corners with three equivalent OK3O trigonal pyramids.