Materials Data on MnO2 by Materials Project

Dataset · Mon Aug 03 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1319328· OSTI ID:1319328

The Materials Project

MnO2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. There are a spread of Mn–O bond distances ranging from 1.84–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mn4+ atoms.

• 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: 1319328
• Report Number(s): mvc-14931
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
MnO2
Mn-O