Materials Data on Na3VH11IO13 by Materials Project

Abstract

Na3VH11O11IO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Na3VH11O11I sheet oriented in the (0, 1, 0) direction. In the Na3VH11O11I sheet, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to one H and four O atoms. The Na–H bond length is 2.23 Å. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.16–2.82 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to four H and three O atoms. There are a spread of Na–H bond distances ranging from 2.14–2.39 Å. There are a spread of Na–O bond distances ranging from 2.45–2.69 Å. V is bonded in a 3-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.71–2.46 Å. There are eleven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a water-like geometry to one Na and one H atom. The H–H bond length is 0.77 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one H atom. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a distorted L-shaped geometry to one Na and one H atom. The H–H bond length is 0.75 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth H site, H is bonded in a 3-coordinate geometry to two equivalent Na and one H atom. The H–H bond length is 0.77 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to one Na and one H atom. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one V atom. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.31 Å. The O–I bond length is 2.29 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.99 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent V atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one V, one H, and one I atom. The O–I bond length is 2.40 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one I atom. The O–I bond length is 1.86 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the eighth O site, O is bonded in a water-like geometry to one V and two H atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to two Na and one H atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 2.06 Å. I is bonded in a 5-coordinate geometry to five O atoms.