Materials Data on K2VO6 by Materials Project

Abstract

K2VO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first 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 2.64–3.09 Å. In the second 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 2.67–2.98 Å. In the third 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 2.64–3.01 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 2.83–3.33 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.65–2.73 Å. In the second V site, V is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.67–2.72 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, two V, and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the third O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four K atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. The O–O bond length is 1.44 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the seventh O site, O is bonded in a distorted water-like geometry to two equivalent K and two V atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to three K, two V, and one O atom. The O–O bond length is 1.47 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one V, and one O atom. The O–O bond length is 1.43 Å. In the eleventh O site, O is bonded in a single-bond geometry to two K and one V atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom.