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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaSbSe2 by Materials Project

NaSbSe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Na–Se bond distances ranging from 2.91–3.14 Å. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent SbSe6 octahedra, edges with four equivalent SbSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Sb–Se bond distances ranging from 2.85–2.93 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SbSe4 by Materials Project

Na3SbSe4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.11 Å) and four longer (3.60 Å) Na–Se bond lengths. Sb5+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Sb–Se bond lengths are 2.52 Å. Se2- is bonded in a 4-coordinate geometry to six equivalent Na1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbSe2 by Materials Project

NaSbSe2 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 NaSe6 octahedra that share corners with six equivalent SbSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–Se bond lengths are 3.05 Å. Sb3+ is bonded to six equivalent Se2- atoms to form SbSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sb–Se bond lengths are 2.91 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeNa3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SbSe3 by Materials Project

Na3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are three shorter (3.20 Å) and three longer (3.23 Å) Na–Se bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are three shorter (3.02 Å) and three longer (3.21 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are three shorter (3.01 Å) and three longer (3.24 Å) Na–Se bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.61 Å. Se2- is bonded to six Na1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing SeNa6Sb pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbSe2 by Materials Project

NaSbSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.86 Å) and four longer (2.96 Å) Na–Se bond lengths. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with six equivalent SbSe6 octahedra, edges with four equivalent SbSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.86 Å) and four longer (2.96 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeNa2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Na1+ and two equivalent Sb3+ atoms to form SeNa4Sb2 octahedra that share corners with six equivalent SeNa4Sb2 octahedra and edges with twelve SeNa2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗