Materials Data on Ba3TiMoO8 by Materials Project
Ba3TiMoO8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.65 Å) and three longer (3.02 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.07 Å. Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.84 Å) Ti–O bond length. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.78 Å) and three longer (1.80 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ba2+ and one Mo6+ atom.