Materials Data on KMgV5O22 by Materials Project

Abstract

KMgV5O22 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KMgV5O22 sheet oriented in the (0, 1, 0) direction. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.72–3.16 Å. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.31 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 1.64–2.34 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 1.64–2.27 Å. In the third 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 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 1.72–2.16 Å. In the fifth 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 1.63–2.39 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Mg and two V atoms. In the third O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and 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 distorted single-bond geometry to one K and one V atom. In the seventh O site, O is bonded in a distorted single-bond 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 distorted trigonal non-coplanar geometry to one Mg and two V atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the twelfth O site, O is bonded in a water-like geometry to two V atoms. In the thirteenth O site, O is bonded in a bent 120 degrees 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 an L-shaped geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two O atoms. The O–O bond length is 1.33 Å. In the seventeenth O site, O is bonded in an L-shaped geometry to one Mg and one O atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.35 Å. 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 bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the twenty-first O site, O is bonded in a single-bond geometry to one O atom. In the twenty-second O site, O is bonded in a water-like geometry to one K and one O atom.