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CrS2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrS2 sheet oriented in the (0, 0, 1) direction. Cr4+ is bonded to six equivalent S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.35 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Cr4+ atoms.
CrS2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CrS2 sheet oriented in the (0, 0, 1) direction. Cr4+ is bonded to six equivalent S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.35 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Cr4+ atoms.
K(CrS2)2 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one K(CrS2)2 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.09 Å. Cr+3.50+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.35 Å) and three longer (2.46 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr+3.50+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+ and three equivalent Cr+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SK3Cr3 octahedra. The corner-sharing octahedral tilt angles are 39°.
Ti(CrS2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ti–S bond distances ranging from 2.36–2.84 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Cr–S bond distances ranging from 2.37–2.53 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Cr–S bond distances ranging from 2.38–2.57 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cr2+ atoms. In the second S2- site, S2- is bonded to two equivalent Ti4+ and four Cr2+ atoms to form distorted corner-sharing STi2Cr4 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cr2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+ and four Cr2+ atoms.
Ca(CrS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. All Ca–S bond lengths are 2.65 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent CrS6 octahedra. There are four shorter (2.45 Å) and two longer (2.46 Å) Cr–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing SCaCr3 tetrahedra.
Ca(CrS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–S bond lengths are 2.64 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.45 Å. S2- is bonded to one Ca2+ and three equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing SCaCr3 tetrahedra.
Zn(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.36 Å) and four longer (2.37 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Cr–S bond lengths are 2.41 Å. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Zn–S bond lengths are 2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.
Zn(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cr–S bond lengths are 2.41 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.38 Å. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Zn–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.
CrS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.35 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Cr4+ atoms.
CrS2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Cr–S bond lengths. In the second Cr4+ site, Cr4+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Cr–S bond lengths. In the third Cr4+ site, Cr4+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms.
Ca(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ca–S bond lengths are 2.82 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.38 Å) and four longer (2.40 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Cr–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.
Ca(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ca–S bond lengths are 2.69 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Cr–S bond lengths are 2.36 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.50+ atoms.
V(CrS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.41 Å) and four longer (2.45 Å) V–S bond lengths. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–S bond distances ranging from 2.36–2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent V2+ and three equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing SV2Cr3 trigonal bipyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one V2+ and three equivalent Cr3+ atoms.
Ti(CrS2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–S bond distances ranging from 2.38–2.57 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four equivalent TiS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent TiS6 octahedra, corners with six equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, a faceface with one TiS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cr2+ atoms. In the second S2- site, S2- is bonded to one Ti4+ and four Cr2+ atoms to form distorted edge-sharing STiCr4 trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Cr2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Cr2+ atoms.
MnCr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent MnS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.43 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–S bond lengths are 2.38 Å. S2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SMnCr3 trigonal pyramids.
ZnCr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.41 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–S bond lengths are 2.36 Å. S2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SZnCr3 trigonal pyramids.
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