Materials Data on Na3YbBr6 by Materials Project

Abstract

Na3YbBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six equivalent YbBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Na–Br bond distances ranging from 2.95–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.93–3.60 Å. Yb3+ is bonded to six Br1- atoms to form YbBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Yb–Br bond distances ranging from 2.86–2.91 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Na1+ and one Yb3+ atom. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Yb3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Yb3+ atom.