Materials Data on K3V2O12 by Materials Project

Abstract

K3V2O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first 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 2.82–3.26 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.82–3.16 Å. In the third 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 2.69–3.17 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.66–2.54 Å. In the second V site, V is bonded in a 2-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.65–2.64 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 1.44 Å. In the second O site, O is bonded in a linear geometry to two K atoms. In the third O site, O is bonded in a 5-coordinate geometry to two K, two V, and one O atom. The O–O bond length is 1.45 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded in a water-like geometry to two V atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. In the eighth 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 1.43 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three 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.