Materials Data on Rb5Tm3Br12 by Materials Project

Abstract

Rb5Tm3Br12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Br atoms. All Rb–Br bond lengths are 3.54 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Br atoms. There are a spread of Rb–Br bond distances ranging from 3.48–3.69 Å. Tm is bonded to six Br atoms to form edge-sharing TmBr6 octahedra. There are a spread of Tm–Br bond distances ranging from 2.80–2.90 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded to two equivalent Rb and two equivalent Tm atoms to form distorted corner-sharing BrRb2Tm2 trigonal pyramids. In the second Br site, Br is bonded in a 3-coordinate geometry to one Rb and two equivalent Tm atoms. In the third Br site, Br is bonded in a 5-coordinate geometry to four Rb and one Tm atom.