Oxidative Electrochemical Coupling Between Bi and Mn in Rechargeable Alkaline MnO2 Cathodes
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Materials Data on MnBi by Materials Project
MnBi is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to six equivalent Bi atoms to form a mixture of distorted corner and edge-sharing MnBi6 pentagonal pyramids. All Mn–Bi bond lengths are 2.94 Å. Bi is bonded to six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing BiMn6 octahedra. The corner-sharing octahedral tilt angles are 48°.
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Materials Data on Mn3Bi by Materials Project
Mn3Bi is Uranium Silicide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.82–2.94 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the second Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are a spread of Mn–Mn bond distances ranging from 2.92–2.94 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) Mn–Bi bond lengths. In the third Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are a spread of Mn–Mn bond distances ranging from 2.92–2.94 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) Mn–Bi bond lengths. In the fourth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.84–2.94 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the fifth Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are a spread of Mn–Mn bond distances ranging from 2.92–2.94 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) Mn–Bi bond lengths. In the sixth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.82–2.92 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the seventh Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.83–2.95 Å. There are one shorter (2.92 Å) and three longer (2.93 Å) Mn–Bi bond lengths. In the eighth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are one shorter (2.83 Å) and one longer (2.84 Å) Mn–Mn bond lengths. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the ninth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.83–2.93 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the tenth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are one shorter (2.92 Å) and one longer (2.93 Å) Mn–Mn bond lengths. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the eleventh Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the twelfth Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are one shorter (2.83 Å) and three longer (2.84 Å) Mn–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra. In the second Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra. In the third Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra. In the fourth Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra.
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Materials Data on MnBi3 by Materials Project
MnBi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Bi atoms to form MnBi12 cuboctahedra that share corners with twelve equivalent MnBi12 cuboctahedra, edges with twenty-four equivalent BiMn4Bi8 cuboctahedra, faces with six equivalent MnBi12 cuboctahedra, and faces with twelve equivalent BiMn4Bi8 cuboctahedra. All Mn–Bi bond lengths are 3.43 Å. Bi is bonded to four equivalent Mn and eight equivalent Bi atoms to form distorted BiMn4Bi8 cuboctahedra that share corners with twelve equivalent BiMn4Bi8 cuboctahedra, edges with eight equivalent MnBi12 cuboctahedra, edges with sixteen equivalent BiMn4Bi8 cuboctahedra, faces with four equivalent MnBi12 cuboctahedra, and faces with fourteen equivalent BiMn4Bi8 cuboctahedra. All Bi–Bi bond lengths are 3.43 Å.
36 MATERIALS SCIENCE↗