Materials Data on Tl2Mo3PCO12 by Materials Project

Mo3Tl2PO12C crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one methane molecule and one Mo3Tl2PO12 framework. In the Mo3Tl2PO12 framework, there are three inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Mo–O bond distances ranging from 1.74–2.23 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Mo–O bond distances ranging from 1.74–2.23 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.93–3.22 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 2.99–3.42 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo5+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo5+ and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo5+ and one Tl1+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo5+ and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+, one Tl1+, and one P5+ atom.