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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3SbTe3 by Materials Project

Na3SbTe3 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 Te2- atoms to form a mixture of edge, face, and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are three shorter (3.29 Å) and three longer (3.50 Å) Na–Te bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are three shorter (3.24 Å) and three longer (3.45 Å) Na–Te bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are three shorter (3.25 Å) and three longer (3.40 Å) Na–Te bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 2.84 Å. Te2- is bonded to six Na1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing TeNa6Sb pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbTe2 by Materials Project

NaSbTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Te2- atoms to form NaTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent NaTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–Te bond lengths are 3.28 Å. Sb3+ is bonded to six equivalent Te2- atoms to form SbTe6 octahedra that share corners with six equivalent NaTe6 octahedra, edges with six equivalent NaTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sb–Te bond lengths are 3.11 Å. Te2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeNa3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbTe2 by Materials Project

NaSbTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with six equivalent NaTe6 octahedra, edges with four equivalent NaTe6 octahedra, and edges with eight equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.10 Å) and four longer (3.15 Å) Na–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with eight equivalent NaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.10 Å) and four longer (3.15 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Na1+ and four equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing TeNa2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Na1+ and two equivalent Sb3+ atoms to form TeNa4Sb2 octahedra that share corners with six equivalent TeNa4Sb2 octahedra and edges with twelve TeNa2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗