Materials Data on Tl2CuPb(NO2)6 by Materials Project

Abstract

Tl2PbCu(NO2)6 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional and consists of four copper molecules and one Tl2Pb(NO2)6 framework. In the Tl2Pb(NO2)6 framework, Tl2+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra and faces with four equivalent PbO12 cuboctahedra. All Tl–O bond lengths are 3.16 Å. Pb4+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share faces with eight equivalent TlO12 cuboctahedra. All Pb–O bond lengths are 2.81 Å. N+2.33+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. O2- is bonded in a single-bond geometry to two equivalent Tl2+, one Pb4+, and one N+2.33+ atom.