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SrCN2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N3- atoms to form edge-sharing SrN6 octahedra. All Sr–N bond lengths are 2.65 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 to three equivalent Sr2+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NSr3C tetrahedra.
Sr4(CN2)3C crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four methane molecules and one Sr4(CN2)3 framework. In the Sr4(CN2)3 framework, there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. All Sr–N bond lengths are 2.59 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. All Sr–N bond lengths are 2.63 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Sr–N bond lengths are 2.63 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Sr2+ and one C+2.50+ atom to form a mixture of distorted corner and edge-sharing NSr3C tetrahedra. In the second N3- site, N3- is bonded to three Sr2+ and one C+2.50+ atom to form a mixture of distorted corner and edge-sharing NSr3C tetrahedra.
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