Materials Data on Ho2Cu4Br13N3 by Materials Project

Abstract

Ho2Cu4N3Br13 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Br1- atoms to form HoBr6 octahedra that share corners with six equivalent CuBr4 tetrahedra. All Ho–Br bond lengths are 2.79 Å. Cu2+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with three equivalent HoBr6 octahedra and corners with three equivalent CuBr4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.40 Å) and one longer (2.50 Å) Cu–Br bond lengths. N+0.33- is bonded in a square co-planar geometry to four equivalent Br1- atoms. All N–Br bond lengths are 3.49 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a tetrahedral geometry to four equivalent Cu2+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ho3+, one Cu2+, and one N+0.33- atom.