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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn2O3 by Materials Project

Mn2O3 is Hausmannite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Mn–O bond distances ranging from 1.92–2.28 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.29 Å. In the third Mn3+ site, Mn3+ 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 48–50°. There are a spread of Mn–O bond distances ranging from 1.99–2.12 Å. In the fourth Mn3+ site, Mn3+ 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 48–50°. There are a spread of Mn–O bond distances ranging from 1.99–2.12 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Mn–O bond distances ranging from 1.95–2.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the fourth O2- site, O2- is bonded to four Mn3+ atoms to form distorted corner-sharing OMn4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2O3 by Materials Project

Mn2O3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are three shorter (2.03 Å) and three longer (2.11 Å) Mn–O bond lengths. O2- is bonded to four equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OMn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2O3 by Materials Project

Mn2O3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are ten inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.34 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–73°. There are a spread of Mn–O bond distances ranging from 1.95–2.45 Å. In the fourth Mn3+ site, Mn3+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.36 Å) and six longer (2.52 Å) Mn–O bond lengths. In the fifth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.31 Å. In the sixth Mn3+ site, Mn3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.38 Å. In the seventh Mn3+ site, Mn3+ 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 40–65°. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the eighth Mn3+ site, Mn3+ 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 39–73°. There are a spread of Mn–O bond distances ranging from 1.93–2.20 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is three shorter (1.93 Å) and three longer (1.98 Å) Mn–O bond length. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–64°. There is three shorter (1.93 Å) and three longer (1.94 Å) Mn–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the fourth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the eighth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2O3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2024

Development of Manganese and Iron Mixed Metal Oxides for Thermochemical Energy Storage

Energy storage plays an essential role for sustainable and renewable energy use in an effort to reduce carbon emissions. Thermochemical energy storage (TCES) is a favorable alternative to fossil fuel energy systems and a promising solution to the intermittency problem of renewable energy sources (such as solar energy). TCES stores energy in the form of chemical bonds using reversible redox reactions (such as manganese metal oxides). This study developed manganese oxide (Mn2O3) and iron oxide (Fe2O3) with an inert dispersant of silicon dioxide (SiO2) (Mn-Fe-Si) for potential large scale energy storage application. These metal oxides are nontoxic, cheap, and relatively abundant. The materials were prepared with varying metal oxide content using physical mixing in a ball mill, pressure pelletization and calcination at different temperatures. Redox cycle tests were conducted using differential scanning calorimetry combined with thermogravimetric analysis (TGA-DSC). The Mn-Fe-Si materials had higher cyclability and energy release compared to the pure metal oxides and manganese oxide with SiO2. The calcination temperature had a significant effect on releasable energy due to the interactions between the oxides. The Mn-Fe-Si mixture calcined at high temperature (1000oC) showed the highest average energy storage density.

Wilkinson, Olivia↗