Materials Data on Mn2Tl2(MoO4)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1674276· OSTI ID:1674276

Mn2Tl2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.16 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.22 Å) Mn–O bond lengths. 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 three shorter (2.96 Å) and three longer (3.43 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 3.10–3.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Mn2+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+, one Mn2+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+, one Mn2+, and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Mn2+, and one Tl1+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1674276
• Report Number(s): mp-1211724
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mn-Mo-O-Tl
Mn2Tl2(MoO4)3
crystal structure