Results for “CrS2” — Page 2

DOE OSTI2020

Materials Data on V(CrS2)2 by Materials Project

V(CrS2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of V–S bond distances ranging from 2.34–2.56 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ 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 VS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Cr–S bond distances ranging from 2.30–2.52 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent VS6 octahedra, corners with six equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Cr–S bond distances ranging from 2.39–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one V2+ and four Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three Cr3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one V2+ and three Cr3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent V2+ and two Cr3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V4(CrS2)5 by Materials Project

V4(CrS2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve CrS6 octahedra, edges with five VS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of V–S bond distances ranging from 2.41–2.45 Å. In the second V2+ site, V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve CrS6 octahedra, edges with four VS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.41–2.51 Å. There are three inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with eleven VS6 octahedra, edges with six CrS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Cr–S bond distances ranging from 2.36–2.45 Å. In the second Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with nine VS6 octahedra, edges with six CrS6 octahedra, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.38–2.46 Å. In the third Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with eight VS6 octahedra, edges with six CrS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Cr–S bond distances ranging from 2.41–2.46 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent V2+ and three Cr+2.40+ atoms to form distorted SV2Cr3 square pyramids that share corners with three SV3Cr3 pentagonal pyramids, corners with four SV2Cr3 square pyramids, corners with two equivalent SV2Cr3 trigonal bipyramids, edges with four SV3Cr3 pentagonal pyramids, edges with two SV2Cr3 square pyramids, and edges with two equivalent SV2Cr3 trigonal bipyramids. In the second S2- site, S2- is bonded to three V2+ and three Cr+2.40+ atoms to form distorted SV3Cr3 pentagonal pyramids that share corners with two equivalent SV3Cr3 pentagonal pyramids, corners with three SV2Cr3 square pyramids, a cornercorner with one SV2Cr3 trigonal bipyramid, edges with five SV3Cr3 pentagonal pyramids, edges with five SV2Cr3 square pyramids, and edges with two equivalent SV2Cr3 trigonal bipyramids. In the third S2- site, S2- is bonded to two V2+ and three Cr+2.40+ atoms to form distorted SV2Cr3 square pyramids that share corners with two equivalent SV3Cr3 pentagonal pyramids, corners with three equivalent SV2Cr3 square pyramids, corners with four equivalent SV2Cr3 trigonal bipyramids, edges with six SV3Cr3 pentagonal pyramids, and edges with two SV2Cr3 square pyramids. In the fourth S2- site, S2- is bonded to three V2+ and three Cr+2.40+ atoms to form distorted SV3Cr3 pentagonal pyramids that share corners with three SV3Cr3 pentagonal pyramids, corners with two equivalent SV2Cr3 square pyramids, a cornercorner with one SV2Cr3 trigonal bipyramid, edges with four SV3Cr3 pentagonal pyramids, edges with five SV2Cr3 square pyramids, and edges with three equivalent SV2Cr3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to two V2+ and three Cr+2.40+ atoms to form distorted SV2Cr3 trigonal bipyramids that share corners with two SV3Cr3 pentagonal pyramids, corners with six SV2Cr3 square pyramids, a cornercorner with one SV2Cr3 trigonal bipyramid, edges with five SV3Cr3 pentagonal pyramids, edges with two equivalent SV2Cr3 square pyramids, and an edgeedge with one SV2Cr3 trigonal bipyramid.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlV(CrS2)4 by Materials Project

VTl(CrS2)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent VS6 octahedra, edges with four CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of V–S bond distances ranging from 2.36–2.55 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four CrS6 octahedra, edges with four CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four CrS6 octahedra, edges with four CrS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are three shorter (2.36 Å) and three longer (2.47 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent VS6 octahedra, edges with four CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.34–2.51 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent VS6 octahedra, and edges with four CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–S bond distances ranging from 2.37–2.40 Å. Tl1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.33–3.59 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent V3+, one Cr3+, and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded to one V3+ and four Cr3+ atoms to form distorted edge-sharing SVCr4 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent V3+ and three Cr3+ atoms to form distorted edge-sharing SV2Cr3 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one V3+, three Cr3+, and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ti(CrS2)2 by Materials Project

Ti(CrS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent TiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.45 Å) and four longer (2.50 Å) Ti–S bond lengths. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–S bond distances ranging from 2.37–2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three equivalent Cr2+ atoms. In the second S2- site, S2- is bonded to two equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing STi2Cr3 trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba2(CrS2)5 by Materials Project

Ba2(CrS2)5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.46 Å. There are five inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.55 Å. In the second Cr+3.20+ site, Cr+3.20+ 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 45–49°. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cr–S bond distances ranging from 2.37–2.47 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form face-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the fifth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.45 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Cr+3.20+ atoms. In the second S2- site, S2- is bonded to three Ba2+ and two Cr+3.20+ atoms to form a mixture of distorted edge, face, and corner-sharing SBa3Cr2 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr+3.20+ atoms. In the fifth S2- site, S2- is bonded to three Ba2+ and two Cr+3.20+ atoms to form a mixture of distorted edge, face, and corner-sharing SBa3Cr2 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr+3.20+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr+3.20+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ti(CrS2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn(CrS2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn(CrS2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020