Materials Data on Na3HoBr6 by Materials Project

Abstract

Na3HoBr6 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 HoBr6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Na–Br bond distances ranging from 2.91–3.07 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 2.99–3.69 Å. Ho3+ is bonded to six Br1- atoms to form HoBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Ho–Br bond distances ranging from 2.78–2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Na1+ and one Ho3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Ho trigonal pyramids. In the second Br1- site, Br1- is bonded to three Na1+ and one Ho3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Ho trigonal pyramids. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Ho3+ atom.