Materials Data on Re8Pb8O27 by Materials Project

Abstract

Re8Pb8O27 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Re+4.75+ sites. In the first Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with four equivalent PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Re–O bond distances ranging from 1.98–2.00 Å. In the second Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Re–O bond distances ranging from 1.97–2.02 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with four equivalent PbO8 hexagonal bipyramids, edges with two equivalent PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.31–2.75 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with two equivalent PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two Pb2+ atoms. In the second O2- site, O2- is bonded to four equivalent Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two equivalent Pb2+ atoms.