Materials Data on Na3VIO13 by Materials Project

Abstract

Na3VO13I 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 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.87 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one IO6 octahedra and an edgeedge with one IO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.31–2.77 Å. In the third 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 2.34–2.74 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.48 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.29 Å. In the second 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 third O site, O is bonded in a water-like geometry to one Na and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–I bond length is 2.31 Å. In the fifth O site, O is bonded in a see-saw-like geometry to three Na and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na and one V atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one V atom. In the eighth O site, O is bonded to two Na, one V, and one I atom to form distorted edge-sharing ONa2VI trigonal pyramids. The O–I bond length is 1.98 Å. In the ninth O site, O is bonded in a trigonal planar geometry to one Na, one V, and one I atom. The O–I bond length is 1.99 Å. In the tenth O site, O is bonded to one Na, two equivalent V, and one I atom to form distorted edge-sharing ONaV2I trigonal pyramids. The O–I bond length is 1.88 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the thirteenth O site, O is bonded in a water-like geometry to one Na and one O atom. I is bonded to six O atoms to form IO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid and an edgeedge with one NaO6 pentagonal pyramid.