Materials Data on Re2PbC(NO5)2 by Materials Project

Abstract

(Re2PbCNO10)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and two Re2PbCNO10 clusters. In each Re2PbCNO10 cluster, there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Re–O bond distances ranging from 1.72–1.79 Å. In the second Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Re–O bond distances ranging from 1.72–1.80 Å. Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent ReO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.10–2.36 Å. C4+ is bonded in a distorted single-bond geometry to one N1+ and one O2- atom. The C–N bond length is 1.32 Å. The C–O bond length is 1.29 Å. N1+ is bonded in a 1-coordinate geometry to one C4+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re6+ and one Pb2+ atom.