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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaCrSe2 by Materials Project

NaCrSe2 crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one NaCrSe2 ribbon oriented in the (0, 0, 1) direction. Na1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Na–Se bond lengths are 2.66 Å. Cr3+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cr–Se bond lengths are 2.32 Å. Se2- is bonded in a linear geometry to one Na1+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCrSe2 by Materials Project

NaCrSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form distorted NaSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Na–Se bond lengths are 3.00 Å. Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Cr–Se bond lengths are 2.57 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Cr3+ atoms to form a mixture of corner and edge-sharing SeNa3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗