Materials Data on Li4MoO5 by Materials Project
Li4MoO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and three O2- atoms. The Li–Li bond length is 2.33 Å. There are a spread of Li–O bond distances ranging from 1.89–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent Li1+ and four O2- atoms. Both Li–Li bond lengths are 2.40 Å. There are two shorter (2.20 Å) and two longer (2.52 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 12-coordinate geometry to two equivalent Li1+, two equivalent Mo6+, and eight O2- atoms. Both Li–Li bond lengths are 2.38 Å. Both Li–Mo bond lengths are 2.34 Å. There are a spread of Li–O bond distances ranging from 2.14–2.61 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.49 Å. In the fifth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to three Li1+, one Mo6+, and eight O2- atoms. The Li–Li bond length is 2.35 Å. The Li–Mo bond length is 2.29 Å. There are a spread of Li–O bond distances ranging from 2.06–2.77 Å. Mo6+ is bonded in a 1-coordinate geometry to two Li1+ and three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to five Li1+ and one Mo6+ atom.