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VS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. V4+ is bonded to six equivalent S2- atoms to form edge-sharing VS6 octahedra. All V–S bond lengths are 2.36 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent V4+ atoms.
VS2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. V4+ is bonded to four equivalent S2- atoms to form corner-sharing VS4 tetrahedra. All V–S bond lengths are 2.22 Å. S2- is bonded in a bent 120 degrees geometry to two equivalent V4+ atoms.
VS2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two VS2 sheets oriented in the (0, 0, 1) direction. V4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing VS6 pentagonal pyramids. All V–S bond lengths are 2.37 Å. S2- is bonded in a 3-coordinate geometry to three equivalent V4+ atoms.
VS2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three VS2 sheets oriented in the (0, 0, 1) direction. V4+ is bonded to six equivalent S2- atoms to form edge-sharing VS6 octahedra. All V–S bond lengths are 2.36 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent V4+ atoms.
V3S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of V–S bond distances ranging from 2.32–2.42 Å. In the second V+3.33+ site, V+3.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are two shorter (2.36 Å) and four longer (2.37 Å) V–S bond lengths. In the third V+3.33+ site, V+3.33+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–S bond distances ranging from 2.30–2.45 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six S2- atoms to form a mixture of face and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are two shorter (2.38 Å) and four longer (2.40 Å) V–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three V+3.33+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms.
VS2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one VS2 sheet oriented in the (0, 0, 1) direction. V4+ is bonded to six equivalent S2- atoms to form edge-sharing VS6 octahedra. All V–S bond lengths are 2.36 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent V4+ atoms.
V7S8 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are five inequivalent V+2.29+ sites. In the first V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.35–2.43 Å. In the second V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.36–2.41 Å. In the third V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.37–2.41 Å. In the fourth V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (2.37 Å) and two longer (2.38 Å) V–S bond lengths. In the fifth V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of V–S bond distances ranging from 2.36–2.41 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six V+2.29+ atoms to form distorted SV6 pentagonal pyramids that share corners with three equivalent SV6 pentagonal pyramids, corners with three equivalent SV5 trigonal bipyramids, an edgeedge with one SV6 pentagonal pyramid, and edges with three equivalent SV5 trigonal bipyramids. In the second S2- site, S2- is bonded to five V+2.29+ atoms to form distorted SV5 trigonal bipyramids that share corners with three equivalent SV6 pentagonal pyramids, a cornercorner with one SV5 trigonal bipyramid, edges with three equivalent SV6 pentagonal pyramids, and an edgeedge with one SV5 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms.
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
V7S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent V+2.29+ sites. In the first V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.37–2.42 Å. In the second V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–S bond distances ranging from 2.35–2.43 Å. In the third V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.37–2.39 Å. In the fourth V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (2.38 Å) and two longer (2.39 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms. In the second S2- site, S2- is bonded to six V+2.29+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms.
V7S8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent V+2.29+ sites. In the first V+2.29+ site, V+2.29+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All V–S bond lengths are 2.37 Å. In the second V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (2.38 Å) and two longer (2.39 Å) V–S bond lengths. In the third V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are two shorter (2.38 Å) and four longer (2.41 Å) V–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms. In the second S2- site, S2- is bonded to six V+2.29+ atoms to form distorted corner-sharing SV6 pentagonal pyramids.
VS2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one vanadium molecule and two S sheets oriented in the (0, 0, 1) direction. In each S sheet, S2- is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.33 Å) and two longer (2.36 Å) S–S bond lengths.
SV1 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V2+ is bonded to six equivalent S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 50°. All V–S bond lengths are 2.50 Å. S2- is bonded in a 6-coordinate geometry to six equivalent V2+ atoms.