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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.
Sr(C2N3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–2.95 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two C4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one C4+ atom.
Sr4CN4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.56–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.52–2.71 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share a cornercorner with one SrN6 octahedra, edges with two equivalent SrN6 octahedra, and edges with two equivalent SrN5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sr–N bond distances ranging from 2.49–3.03 Å. In the fourth Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share a cornercorner with one SrN5 square pyramid, edges with four equivalent SrN6 octahedra, and edges with two equivalent SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.69–2.88 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the second N3- site, N3- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. In the third N3- site, N3- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one C4+ atom.
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