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MnNCN crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent N3- atoms to form edge-sharing MnN6 octahedra. All Mn–N bond lengths are 2.26 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and one C4+ atom.
(Mn2C)2Mn6CN is H-Phase-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two Mn2C sheets oriented in the (0, 0, 1) direction and one Mn6CN sheet oriented in the (0, 0, 1) direction. In each Mn2C sheet, there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Mn–C bond lengths are 1.96 Å. In the second Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Mn–C bond lengths are 1.96 Å. C is bonded to six Mn atoms to form edge-sharing CMn6 octahedra. In the Mn6CN sheet, there are six inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with three equivalent CMn6 octahedra, edges with twelve MnMn12 cuboctahedra, edges with three equivalent CMn6 octahedra, and faces with twelve MnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mn–Mn bond distances ranging from 2.70–2.81 Å. In the second Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Mn–C bond lengths are 1.96 Å. In the third Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent Mn and three equivalent N atoms. All Mn–Mn bond lengths are 2.69 Å. All Mn–N bond lengths are 1.98 Å. In the fourth Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent Mn and three equivalent C atoms. All Mn–C bond lengths are 1.97 Å. In the fifth Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Mn–N bond lengths are 1.96 Å. In the sixth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with three equivalent NMn6 octahedra, edges with twelve MnMn12 cuboctahedra, edges with three equivalent NMn6 octahedra, and faces with twelve MnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. All Mn–Mn bond lengths are 2.81 Å. C is bonded to six Mn atoms to form CMn6 octahedra that share corners with three equivalent MnMn12 cuboctahedra, edges with three equivalent MnMn12 cuboctahedra, and edges with six equivalent CMn6 octahedra. N is bonded to six Mn atoms to form NMn6 octahedra that share corners with three equivalent MnMn12 cuboctahedra, edges with three equivalent MnMn12 cuboctahedra, and edges with six equivalent NMn6 octahedra.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations