Materials Data on Mn5(AsO8)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1684531· OSTI ID:1684531

Mn5(AsO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Mn5(AsO8)2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Mn+4.40+ sites. In the first Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.39 Å. In the third Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.83–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of As–O bond distances ranging from 1.68–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+4.40+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mn+4.40+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn+4.40+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+4.40+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+4.40+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+4.40+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.40+ atoms.

• 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: 1684531
• Report Number(s): mp-1205143
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Mn-O
Mn5(AsO8)2
crystal structure