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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗