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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaCrS2 by Materials Project

NaCrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Na–S bond lengths are 2.86 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Cr–S bond lengths are 2.44 Å. S2- is bonded to three equivalent Na1+ and three equivalent Cr3+ atoms to form a mixture of edge and corner-sharing SNa3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCrS2 by Materials Project

NaCrS2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with six equivalent NaS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.87 Å) and four longer (2.89 Å) Na–S bond lengths. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent NaS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.43 Å) and four longer (2.44 Å) Cr–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(CrS2)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(CrS2)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(CrS2)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(CrS2)2 by Materials Project

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

36 MATERIALS SCIENCE↗