Materials Data on Mo3Se4 by Materials Project

Abstract

Mo3Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.47–2.77 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.41–2.94 Å. In the third Mo+2.67+ site, Mo+2.67+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.45–3.03 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a T-shaped geometry to three Mo+2.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to three equivalent Mo+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Mo+2.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms.