Materials Data on Na2ZrSe3 by Materials Project

Abstract

Na2ZrSe3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six NaSe6 octahedra, edges with six NaSe6 octahedra, and edges with six equivalent ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. All Na–Se bond lengths are 2.97 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent ZrSe6 octahedra, edges with four equivalent ZrSe6 octahedra, and edges with eight NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (2.89 Å) and four longer (3.10 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent ZrSe6 octahedra, edges with four equivalent ZrSe6 octahedra, and edges with eight NaSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Na–Se bond distances ranging from 2.94–3.12 Å. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with six NaSe6 octahedra, edges with three equivalent ZrSe6 octahedra, and edges with nine NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Zr–Se bond distances ranging from 2.72–2.75 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Na1+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing SeNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second Se2- site, Se2- is bonded to four Na1+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing SeNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.