Materials Data on Nb3WSe8 by Materials Project

Abstract

Nb3WSe8 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Nb3WSe8 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two equivalent WSe6 pentagonal pyramids and edges with four NbSe6 pentagonal pyramids. There are two shorter (2.61 Å) and four longer (2.62 Å) Nb–Se bond lengths. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.62 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two equivalent WSe6 pentagonal pyramids and edges with four NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.60–2.64 Å. W2+ is bonded to six Se2- atoms to form distorted WSe6 pentagonal pyramids that share edges with two equivalent WSe6 pentagonal pyramids and edges with four NbSe6 pentagonal pyramids. There are one shorter (2.57 Å) and five longer (2.58 Å) W–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.67+ and one W2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.67+ and two equivalent W2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.67+ and one W2+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms.