Results for “Mo-O-Tl” | Engineering Papers

DOE OSTI2020

Materials Data on Tl2MoO4 by Materials Project

Tl2MoO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.97 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.44 Å. In the third Tl1+ site, Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.79–3.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and three Tl1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl2Mo4O13 by Materials Project

Tl2Mo4O13 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.34 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.37 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.46 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.22 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.29 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Mo6+ and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ and one Tl1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020