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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn3ZnC by Materials Project

Mn3ZnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Zn and two equivalent C atoms. All Mn–Zn bond lengths are 2.74 Å. Both Mn–C bond lengths are 1.94 Å. Zn is bonded to twelve equivalent Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve equivalent ZnMn12 cuboctahedra, faces with six equivalent ZnMn12 cuboctahedra, and faces with eight equivalent CMn6 octahedra. C is bonded to six equivalent Mn atoms to form CMn6 octahedra that share corners with six equivalent CMn6 octahedra and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3ZnC by Materials Project

Mn3ZnC is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one methane molecule and one Mn3Zn framework. In the Mn3Zn framework, there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.30 Å. In the second Mn site, Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.30 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.29 Å. Zn is bonded to six Mn atoms to form corner-sharing ZnMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗