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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↗