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Demonstration of MgCr 2– x Mn x O 4 Spinel Oxide Cathodes in High-Voltage Mg Batteries

Solid-solution oxide spinels with high redox voltages and facile Mg 2+ mobility have been identified as promising candidates for practical, high-voltage cathodes in Mg batteries. In this work, we discuss the development of MgCr 2-x Mn x O 4 [x = 0.5, 1, 1.2] solid-solution spinel oxides as a cathode material and their electrochemical performance paired with an Mg anode in a full cell. This work presents the first demonstration of full cells with these materials. Mg-Cr-Mn spinel oxides with varying Cr and Mn contents were synthesized using alternative synthetic routes for optimal electrochemical performance. High-resolution synchrotron powder X-ray diffraction (PXRD), solid-state nuclear magnetic resonance (NMR) spectroscopy, and electron microscopy showed that these different synthetic routes resulted in changes in structures and particle morphologies, which in turn affect the electrochemical performance. Particularly, the urea coprecipitation synthetic route resulted in high-surface-area particles that enabled lower overpotentials and increased discharge capacity. The high surface area also resulted in expedited structural degradation caused by the irreversible migration of Mg 2+ into normally vacant 16c sites in the spinel lattice. This structural degradation was lessened by using a hydrosauna-urea synthesis method, which decreased the Mg/Mn inversion ratio while retaining high-surface-area particles with good cycling performance. Furthermore, our findings highlight the necessity for high surface area or nanostructured spinel oxide cathodes with minimized Mg-Mn inversion to enable spinel oxide cathodes in Mg full cells.

Mg anode↗

Materials Data on Mg3Mn by Materials Project

Mg3Mn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Mn atoms to form MgMg8Mn4 cuboctahedra that share corners with twelve equivalent MgMg8Mn4 cuboctahedra, edges with eight equivalent MnMg12 cuboctahedra, edges with sixteen equivalent MgMg8Mn4 cuboctahedra, faces with four equivalent MnMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Mn4 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. All Mg–Mn bond lengths are 3.04 Å. Mn is bonded to twelve equivalent Mg atoms to form MnMg12 cuboctahedra that share corners with twelve equivalent MnMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Mn4 cuboctahedra, faces with six equivalent MnMg12 cuboctahedra, and faces with twelve equivalent MgMg8Mn4 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Mg3Mn by Materials Project

Mg3Mn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Mn atoms. All Mg–Mg bond lengths are 2.95 Å. All Mg–Mn bond lengths are 2.95 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Mn atoms. All Mg–Mn bond lengths are 3.40 Å. Mn is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗

Materials Data on MgMn by Materials Project

MgMn is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mn atoms to form a mixture of distorted face, edge, and corner-sharing MgMn8 cuboctahedra. There are a spread of Mg–Mn bond distances ranging from 2.81–2.92 Å. Mn is bonded to eight equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing MnMg8 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Mg3Mn by Materials Project

Mg3Mn crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mg3Mn sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Mn atoms. There are one shorter (2.75 Å) and one longer (2.79 Å) Mg–Mn bond lengths. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Mn atoms. Both Mg–Mn bond lengths are 2.84 Å. In the third Mg site, Mg is bonded to four equivalent Mn atoms to form a mixture of distorted edge and corner-sharing MgMn4 tetrahedra. There are a spread of Mg–Mn bond distances ranging from 2.86–2.94 Å. Mn is bonded in a body-centered cubic geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗