Materials Data on Sr5CeNd3Cu4PbO18 by Materials Project

Abstract

Sr5Nd3CeCu4PbO18 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.79 Å. In the fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with four equivalent SrO6 octahedra, corners with two CuO5 square pyramids, and edges with four equivalent PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.33 Å) and four longer (2.74 Å) Sr–O bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.58 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.57 Å) Nd–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.60 Å) Ce–O bond lengths. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one SrO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and one longer (2.30 Å) Cu–O bond lengths. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and one longer (2.32 Å) Cu–O bond lengths. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one SrO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.98 Å) and one longer (2.01 Å) Cu–O bond length. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent PbO6 octahedra, corners with two CuO5 square pyramids, and edges with four equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.74 Å) Pb–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Cu+2.25+ atom to form distorted OSr5Cu octahedra that share corners with thirteen OSr2Nd2Cu2 octahedra, edges with eight OSr4CuPb octahedra, and faces with four equivalent OSr2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to four Sr2+, one Cu+2.25+, and one Pb4+ atom to form distorted OSr4CuPb octahedra that share corners with thirteen OSr2Nd2Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with four equivalent OSr2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the third O2- site, O2- is bonded to four Sr2+, one Cu+2.25+, and one Pb4+ atom to form distorted OSr4CuPb octahedra that share corners with thirteen OSr2CeNdCu2 octahedra, edges with eight OSr4Pb2 octahedra, and faces with four equivalent OSr2CeNdCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Cu+2.25+ atom to form distorted OSr5Cu octahedra that share corners with thirteen OSr5Cu octahedra, edges with eight OSr4Pb2 octahedra, and faces with four equivalent OSr2CeNdCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to two Sr2+, two equivalent Nd3+, and two Cu+2.25+ atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with eight OSr2Nd2Cu2 octahedra, corners with six equivalent OCeNd3 tetrahedra, edges with two equivalent OSr2Nd2Cu2 octahedra, an edgeedge with one OCeNd3 tetrahedra, and faces with six OSr2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. In the sixth O2- site, O2- is bonded to two Sr2+, one Nd3+, one Ce4+, and two Cu+2.25+ atoms to form distorted OSr2CeNdCu2 octahedra that share corners with eight OSr2CeNdCu2 octahedra, corners with six equivalent OCeNd3 tetrahedra, edges with two equivalent OSr2CeNdCu2 octahedra, an edgeedge with one OCeNd3 tetrahedra, and faces with six OSr2CeNdCu2 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. In the seventh O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with twelve OSr2Nd2Cu2 octahedra, corners with four equivalent OCeNd3 tetrahedra, edges with two OSr2Nd2Cu2 octahedra, and edges with four equivalent OCeNd3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–70°. In the eighth O2- site, O2- is bonded to four Sr2+ and two equivalent Pb4+ atoms to form OSr4Pb2 octahedra that share corners with twelve OSr2Nd2Cu2 octahedra and edges with twelve OSr4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. In the ninth O2- site, O2- is bonded to four Sr2+ and two equivalent Pb4+ atoms to form OSr4Pb2 octahedra that share corners with twelve OSr2Nd2Cu2 octahedra and edges with twelve OSr4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–45°.