Materials Data on Na3LuBr6 by Materials Project

Abstract

Na3LuBr6 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 LuBr6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Na–Br bond distances ranging from 2.90–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 3.00–3.69 Å. Lu3+ is bonded to six Br1- atoms to form LuBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Lu–Br bond distances ranging from 2.73–2.77 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Na1+ and one Lu3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Lu trigonal pyramids. In the second Br1- site, Br1- is bonded to three Na1+ and one Lu3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Lu trigonal pyramids. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Lu3+ atom.