Materials Data on KV4O10 by Materials Project

Abstract

KV4O10 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two KV4O10 sheets oriented in the (0, 0, 1) direction. K1+ is bonded to six O2- atoms to form distorted edge-sharing KO6 pentagonal pyramids. There are four shorter (2.72 Å) and two longer (2.82 Å) K–O bond lengths. There are two inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.02 Å. In the second V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V+4.75+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms.