Materials Data on V5NiO23 by Materials Project

V5NiO23 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one V5NiO23 cluster. 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 1.61–2.58 Å. In the second V site, V is bonded in a distorted octahedral geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.73–2.16 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 1.62–2.32 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 1.68–2.40 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 1.62–2.33 Å. Ni is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ni–O bond distances ranging from 1.87–2.16 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. 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 bent 120 degrees geometry to two V atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one O atom. The O–O bond length is 1.42 Å. In the fifth O site, O is bonded in a water-like geometry to two V atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventh O site, O is bonded in a single-bond geometry to 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 6-coordinate geometry to six 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 trigonal non-coplanar geometry to three V atoms. In the twelfth O site, O is bonded in a single-bond geometry to one V atom. 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 trigonal non-coplanar geometry to three V atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.39 Å) O–O bond length. In the sixteenth O site, O is bonded in a water-like geometry to one Ni and one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Ni atom. In the eighteenth O site, O is bonded in an L-shaped geometry to one Ni and one O atom. The O–O bond length is 1.31 Å. In the nineteenth O site, O is bonded in an L-shaped geometry to one Ni and one O atom. The O–O bond length is 1.31 Å. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.33 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 bent 120 degrees geometry to two O atoms. In the twenty-third O site, O is bonded in a water-like geometry to two O atoms.