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Materials Data on MnGeN2 by Materials Project

MnGeN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mn2+ is bonded to four N3- atoms to form MnN4 tetrahedra that share corners with four equivalent MnN4 tetrahedra and corners with eight equivalent GeN4 tetrahedra. There are a spread of Mn–N bond distances ranging from 2.12–2.14 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with four equivalent GeN4 tetrahedra and corners with eight equivalent MnN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.88–1.90 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mn2+ and two equivalent Ge4+ atoms to form corner-sharing NMn2Ge2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mn2+ and two equivalent Ge4+ atoms to form corner-sharing NMn2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on Mn12Ge4N3 by Materials Project

Mn12Ge4N3 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Ge and two N atoms. Both Mn–Ge bond lengths are 2.47 Å. Both Mn–N bond lengths are 1.90 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four equivalent Ge and one N atom. There are two shorter (2.55 Å) and two longer (2.61 Å) Mn–Ge bond lengths. The Mn–N bond length is 1.91 Å. In the third Mn site, Mn is bonded in a single-bond geometry to four equivalent Ge and one N atom. All Mn–Ge bond lengths are 2.62 Å. The Mn–N bond length is 1.93 Å. In the fourth Mn site, Mn is bonded in a linear geometry to four equivalent Ge and two N atoms. All Mn–Ge bond lengths are 2.62 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Mn–N bond length. Ge is bonded in a 12-coordinate geometry to ten Mn atoms. There are three inequivalent N sites. In the first N site, N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. In the second N site, N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles are 27°.

36 MATERIALS SCIENCE↗

Materials Data on Mn3GeN by Materials Project

Mn3GeN crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Ge and two equivalent N atoms. Both Mn–Ge bond lengths are 2.46 Å. Both Mn–N bond lengths are 1.91 Å. In the second Mn site, Mn is bonded in a distorted linear geometry to four equivalent Ge and two equivalent N atoms. All Mn–Ge bond lengths are 2.62 Å. Both Mn–N bond lengths are 2.03 Å. Ge is bonded in a 12-coordinate geometry to eight Mn atoms. N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.

36 MATERIALS SCIENCE↗