Materials Data on K4NaV10O38 by Materials Project

Abstract

K4NaV10O34(O2)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of two 1,2,3,4-tetraoxacyclobutane molecules and one K4NaV10O34 framework. In the K4NaV10O34 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.06 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 2.63–3.26 Å. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.46 Å. There are five inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.74–2.12 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 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 1.64–2.29 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 1.64–2.30 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the second O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three 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 bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and two V atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two V atoms. 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 bent 120 degrees geometry to two 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 distorted single-bond geometry to two K and one V atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one V atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Na atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Na atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one K and one Na atom. In the eighteenth O site, O is bonded in an L-shaped geometry to one K and one Na atom.