Materials Data on KV5ZnO22 by Materials Project

Abstract

KV5ZnO22 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KV5ZnO22 sheet oriented in the (1, 0, 0) direction. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.65–3.28 Å. There are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.43 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.41 Å. In the third V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.52 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.72–2.27 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.46 Å. Zn is bonded in a T-shaped geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.85–2.01 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a tetrahedral geometry to three V and one O atom. The O–O bond length is 1.44 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the third O site, O is bonded in a 2-coordinate geometry to six V atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two V atoms. In the sixth O site, O is bonded in a single-bond geometry to one K and one V atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and one V atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a single-bond geometry to one K and one V atom. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to two V and one Zn atom. In the thirteenth O site, O is bonded in a water-like geometry to two V atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Zn and one O atom. In the seventeenth O site, O is bonded in a water-like geometry to one K and one O atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Zn atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one K and one O atom.