Materials Data on YTl5Cu2(NO2)12 by Materials Project

Abstract

(Cu)2YTl5(NO2)12 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four copper molecules and one YTl5(NO2)12 framework. In the YTl5(NO2)12 framework, Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra and faces with four equivalent TlO12 cuboctahedra. All Y–O bond lengths are 2.74 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to twelve O2- atoms to form distorted TlO12 cuboctahedra that share edges with two equivalent YO12 cuboctahedra, edges with four equivalent TlO12 cuboctahedra, and faces with four equivalent TlO12 cuboctahedra. There are a spread of Tl–O bond distances ranging from 3.20–3.57 Å. In the second Tl1+ site, Tl1+ is bonded to twelve O2- atoms to form TlO12 cuboctahedra that share faces with two equivalent YO12 cuboctahedra and faces with six equivalent TlO12 cuboctahedra. There are six shorter (2.85 Å) and six longer (2.95 Å) Tl–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 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 Tl1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+, two Tl1+, and one N3+ atom.