Materials Data on Nb3SI7 by Materials Project

Abstract

Nb3SI7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Nb3SI7 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to one S2- and five I1- atoms to form a mixture of face and corner-sharing NbSI5 octahedra. The corner-sharing octahedral tilt angles are 50°. The Nb–S bond length is 2.44 Å. There are a spread of Nb–I bond distances ranging from 2.83–3.04 Å. In the second Nb3+ site, Nb3+ is bonded to one S2- and five I1- atoms to form a mixture of face and corner-sharing NbSI5 octahedra. The corner-sharing octahedral tilt angles are 51°. The Nb–S bond length is 2.44 Å. There are a spread of Nb–I bond distances ranging from 2.82–3.04 Å. In the third Nb3+ site, Nb3+ is bonded to one S2- and five I1- atoms to form a mixture of edge and face-sharing NbSI5 octahedra. The Nb–S bond length is 2.43 Å. There are a spread of Nb–I bond distances ranging from 2.84–2.98 Å. S2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Nb3+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Nb3+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to two Nb3+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to three Nb3+ atoms. In the sixth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb3+ atoms. In the seventh I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb3+ atoms.