Materials Data on Na3V5O23 by Materials Project

Abstract

Na3V5O23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.86 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 1.65–2.42 Å. In the second 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 1.73–2.16 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 1.65–2.40 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 1.62–2.31 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 1.64–2.35 Å. There are twenty-three 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 one Na and two V atoms. In the third O site, O is bonded in a linear geometry to one Na and one V atom. In the fourth O site, O is bonded in a distorted see-saw-like geometry to one Na and three 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 single-bond geometry to one V atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two V atoms. In the eighth O site, O is bonded in a single-bond geometry to one V atom. In the ninth O site, O is bonded in a water-like geometry to two V atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twelfth O site, O is bonded in a bent 120 degrees 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 linear geometry to one Na and one V atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.26 Å. In the seventeenth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one Na atom. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Na and one O atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the twenty-third O site, O is bonded in a water-like geometry to one Na and one O atom.