Materials Data on Cs5CeCu2(NO2)12 by Materials Project

Abstract

Cs5Ce(NO2)12(Cu)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four copper molecules and one Cs5Ce(NO2)12 framework. In the Cs5Ce(NO2)12 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO8 cuboctahedra and faces with two equivalent CeO12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.11 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing CsO8 cuboctahedra. There are four shorter (3.37 Å) and four longer (3.38 Å) Cs–O bond lengths. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share faces with four equivalent CsO12 cuboctahedra. All Ce–O bond lengths are 2.86 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Ce3+, and one N3+ atom.