Materials Data on Rb3Tm2Cu4Br13 by Materials Project

Abstract

Rb3Tm2Cu4Br13 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are four shorter (3.61 Å) and four longer (3.85 Å) Rb–Br bond lengths. Tm3+ is bonded to six equivalent Br1- atoms to form TmBr6 octahedra that share corners with six equivalent CuBr4 tetrahedra. All Tm–Br bond lengths are 2.78 Å. Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with three equivalent TmBr6 octahedra and corners with three equivalent CuBr4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.46 Å) and three longer (2.48 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Tm3+, and one Cu1+ atom. In the second Br1- site, Br1- is bonded in a tetrahedral geometry to four equivalent Cu1+ atoms.