Materials Data on BaNbI5O16 by Materials Project

BaNbO16I5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.28 Å. Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.77–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.80 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Nb5+, and one I5+ atom. The O–I bond length is 1.92 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one I5+ atom. The O–I bond length is 1.89 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one I5+ atom. The O–I bond length is 1.91 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.59 Å) O–I bond lengths. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one I5+ atom. The O–I bond length is 1.94 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. There are five inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a distorted see-saw-like geometry to four O2- atoms.