Materials Data on Na3TbBr6 by Materials Project

Abstract

Na3TbBr6 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 TbBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Na–Br bond distances ranging from 2.93–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.98–3.53 Å. Tb3+ is bonded to six Br1- atoms to form TbBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Tb–Br bond distances ranging from 2.80–2.84 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 Tb3+ atom. In the second Br1- site, Br1- is bonded to three Na1+ and one Tb3+ atom to form distorted corner-sharing BrNa3Tb trigonal pyramids. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Na1+ and one Tb3+ atom.