Materials Data on Nb3Se by Materials Project

Abstract

Nb3Se is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to eight Nb and four equivalent Se atoms to form distorted NbNb8Se4 cuboctahedra that share corners with four equivalent SeNb12 cuboctahedra, corners with fourteen NbNb8Se4 cuboctahedra, edges with six equivalent SeNb12 cuboctahedra, edges with twelve NbNb8Se4 cuboctahedra, faces with four equivalent SeNb12 cuboctahedra, and faces with sixteen NbNb8Se4 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.78–2.99 Å. There are two shorter (2.88 Å) and two longer (3.01 Å) Nb–Se bond lengths. In the second Nb site, Nb is bonded to eight Nb and four equivalent Se atoms to form distorted NbNb8Se4 cuboctahedra that share corners with four equivalent SeNb12 cuboctahedra, corners with fourteen NbNb8Se4 cuboctahedra, edges with six equivalent SeNb12 cuboctahedra, edges with twelve NbNb8Se4 cuboctahedra, faces with four equivalent SeNb12 cuboctahedra, and faces with sixteen NbNb8Se4 cuboctahedra. Both Nb–Nb bond lengths are 2.94 Å. There are two shorter (2.88 Å) and two longer (3.01 Å) Nb–Se bond lengths. In the third Nb site, Nb is bonded to eight Nb and four equivalent Se atoms to form distorted NbNb8Se4 cuboctahedra that share corners with four equivalent SeNb12 cuboctahedra, corners with fourteen NbNb8Se4 cuboctahedra, edges with six equivalent SeNb12 cuboctahedra, edges with twelve NbNb8Se4 cuboctahedra, faces with four equivalent SeNb12 cuboctahedra, and faces with sixteen NbNb8Se4 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.78–2.99 Å. There are two shorter (2.88 Å) and two longer (3.01 Å) Nb–Se bond lengths. Se is bonded to twelve Nb atoms to form SeNb12 cuboctahedra that share corners with six equivalent SeNb12 cuboctahedra, corners with twelve NbNb8Se4 cuboctahedra, edges with eighteen NbNb8Se4 cuboctahedra, faces with eight equivalent SeNb12 cuboctahedra, and faces with twelve NbNb8Se4 cuboctahedra.