Materials Data on Nb4Mo6I22O by Materials Project

Abstract

Nb4Mo6OI22 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb4Mo6OI22 sheet oriented in the (1, 1, 0) direction. there are two inequivalent Nb+2.75+ sites. In the first Nb+2.75+ site, Nb+2.75+ is bonded to one O2- and five I1- atoms to form distorted NbI5O octahedra that share a cornercorner with one NbI5O octahedra, a cornercorner with one MoI5 square pyramid, and faces with two equivalent NbI5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Nb–O bond length is 2.09 Å. There are a spread of Nb–I bond distances ranging from 2.85–2.90 Å. In the second Nb+2.75+ site, Nb+2.75+ is bonded to one O2- and five I1- atoms to form distorted NbI5O octahedra that share a cornercorner with one NbI5O octahedra, a cornercorner with one MoI5 square pyramid, and faces with two equivalent NbI5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Nb–O bond length is 2.09 Å. There are a spread of Nb–I bond distances ranging from 2.84–2.88 Å. There are three inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.75–2.96 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five I1- atoms to form distorted MoI5 square pyramids that share a cornercorner with one NbI5O octahedra and edges with four MoI5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mo–I bond distances ranging from 2.90–3.10 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one NbI5O octahedra and edges with four MoI5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–I bond distances ranging from 2.91–3.03 Å. O2- is bonded in a distorted square co-planar geometry to four Nb+2.75+ atoms. There are eleven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Mo+2.17+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Mo+2.17+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Mo+2.17+ atoms. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Nb+2.75+ and one Mo+2.17+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Mo+2.17+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Mo+2.17+ atoms. In the seventh I1- site, I1- is bonded in a bent 120 degrees geometry to one Nb+2.75+ and one Mo+2.17+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Nb+2.75+ atoms. In the ninth I1- site, I1- is bonded in a 12-coordinate geometry to two Nb+2.75+ atoms. In the tenth I1- site, I1- is bonded in a 2-coordinate geometry to two Nb+2.75+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two Nb+2.75+ atoms.