Materials Data on Mn2Tl2(SO4)3 by Materials Project
Mn2Tl2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.18 Å) and three longer (2.19 Å) Mn–O bond lengths. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.21 Å) Mn–O bond lengths. There are two inequivalent Tl1+ sites. In the first 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 2.97–3.30 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Tl–O bond distances ranging from 3.01–3.55 Å. S+2.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+, one Tl1+, and one S+2.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+, three Tl1+, and one S+2.67+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+, two Tl1+, and one S+2.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+, two Tl1+, and one S+2.67+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1747225
- Report Number(s):
- mp-1210788
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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