Materials Data on Re6Pb6O19 by Materials Project

Abstract

Re6Pb6O19 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are four inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.02 Å) and four longer (2.03 Å) Re–O bond lengths. In the second Re+4.33+ site, Re+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (2.02 Å) and three longer (2.03 Å) Re–O bond lengths. In the third Re+4.33+ site, Re+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Re–O bond distances ranging from 2.01–2.03 Å. In the fourth Re+4.33+ site, Re+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.02 Å) and four longer (2.03 Å) Re–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.76 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.76 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.33+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.33+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.33+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms.