Materials Data on Nb6HSI9 by Materials Project

Nb6HSI9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Nb6HSI9 ribbon oriented in the (0, 0, 1) direction. there are six inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to one H1-, one S2-, and four I1- atoms to form a mixture of edge, corner, and face-sharing NbHSI4 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. The Nb–H bond length is 2.10 Å. The Nb–S bond length is 2.48 Å. There are a spread of Nb–I bond distances ranging from 2.85–2.92 Å. In the second Nb2+ site, Nb2+ is bonded to one H1-, one S2-, and four I1- atoms to form a mixture of edge, corner, and face-sharing NbHSI4 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. The Nb–H bond length is 2.19 Å. The Nb–S bond length is 2.42 Å. There are a spread of Nb–I bond distances ranging from 2.85–2.90 Å. In the third Nb2+ site, Nb2+ is bonded to one H1-, one S2-, and four I1- atoms to form a mixture of distorted edge, corner, and face-sharing NbHSI4 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. The Nb–H bond length is 2.06 Å. The Nb–S bond length is 2.48 Å. There are a spread of Nb–I bond distances ranging from 2.85–2.94 Å. In the fourth Nb2+ site, Nb2+ is bonded to one H1-, one S2-, and four I1- atoms to form a mixture of distorted edge, corner, and face-sharing NbHSI4 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. The Nb–H bond length is 2.09 Å. The Nb–S bond length is 2.48 Å. There are a spread of Nb–I bond distances ranging from 2.85–2.93 Å. In the fifth Nb2+ site, Nb2+ is bonded to one H1-, one S2-, and four I1- atoms to form a mixture of distorted edge, corner, and face-sharing NbHSI4 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. The Nb–H bond length is 2.07 Å. The Nb–S bond length is 2.48 Å. There are a spread of Nb–I bond distances ranging from 2.86–2.93 Å. In the sixth Nb2+ site, Nb2+ is bonded to one H1-, one S2-, and four I1- atoms to form a mixture of edge, corner, and face-sharing NbHSI4 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. The Nb–H bond length is 2.19 Å. The Nb–S bond length is 2.42 Å. There are a spread of Nb–I bond distances ranging from 2.84–2.92 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in an octahedral geometry to six Nb2+ atoms. In the second H1- site, H1- is bonded in an octahedral geometry to six Nb2+ atoms. S2- is bonded in a 6-coordinate geometry to six Nb2+ atoms. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Nb2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Nb2+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Nb2+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Nb2+ atoms. In the seventh I1- site, I1- is bonded in a distorted L-shaped geometry to two Nb2+ atoms. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to three Nb2+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Nb2+ atoms.