Materials Data on KV5NiO22 by Materials Project

Abstract

KV5NiO22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.21 Å. There are five inequivalent V sites. In the first 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 1.63–2.47 Å. In the second 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 1.62–2.44 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 1.63–2.32 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 1.63–2.35 Å. In the fifth 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 1.73–2.09 Å. Ni is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Ni–O bond distances ranging from 1.66–2.64 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one Ni and one O atom. The O–O bond length is 1.45 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Ni, and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.24 Å. 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 single-bond geometry to one Ni atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the eleventh O site, O is bonded in a water-like geometry to one K and one O atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one K and 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 bent 120 degrees geometry to two V atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixteenth O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the twentieth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one K and one V atom.