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.