Materials Data on Nb6HI11 by Materials Project

Abstract

HNb6I11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 4–26°. The Nb–H bond length is 2.05 Å. There are a spread of Nb–I bond distances ranging from 2.85–2.99 Å. In the second Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 4–26°. The Nb–H bond length is 2.06 Å. There are a spread of Nb–I bond distances ranging from 2.87–2.99 Å. In the third Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. The Nb–H bond length is 2.08 Å. There are a spread of Nb–I bond distances ranging from 2.87–3.03 Å. In the fourth Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. The Nb–H bond length is 2.04 Å. There are a spread of Nb–I bond distances ranging from 2.85–2.99 Å. In the fifth Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 4–53°. The Nb–H bond length is 2.05 Å. There are a spread of Nb–I bond distances ranging from 2.86–2.99 Å. In the sixth Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 4–54°. The Nb–H bond length is 2.02 Å. There are a spread of Nb–I bond distances ranging from 2.88–2.95 Å. H1- is bonded in an octahedral geometry to six Nb2+ atoms. There are eleven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to two Nb2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Nb2+ atoms. In the fourth I1- site, I1- is bonded in a bent 150 degrees geometry to two Nb2+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the sixth I1- site, I1- is bonded in a 12-coordinate geometry to three Nb2+ atoms. In the seventh I1- site, I1- is bonded in a bent 120 degrees geometry to two Nb2+ atoms. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Nb2+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Nb2+ atoms. In the eleventh I1- site, I1- is bonded in a 6-coordinate geometry to three Nb2+ atoms.