Materials Data on Sr8Ca3NdTl2Cu8(PbO14)2 by Materials Project

Abstract

Sr8Ca3NdCu8Tl2(PbO14)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three 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 2.63–2.76 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 2.63–2.75 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 2.59–2.75 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.48 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.46 Å. There are two inequivalent Cu+2.12+ sites. In the first Cu+2.12+ site, Cu+2.12+ 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 1°. There are a spread of Cu–O bond distances ranging from 1.90–2.29 Å. In the second Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–O bond distances ranging from 1.90–2.35 Å. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.69 Å) Tl–O bond lengths. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent PbO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.69 Å) Pb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Cu+2.12+, and one Pb4+ atom to form distorted OSr4CuPb octahedra that share corners with thirteen OSr4CuPb octahedra, edges with eight OSr2Tl2Pb2 octahedra, and faces with four OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four Sr2+, one Cu+2.12+, and one Tl3+ atom to form distorted OSr4TlCu octahedra that share corners with thirteen OSr4TlCu octahedra, edges with eight OSr2Tl2Pb2 octahedra, and faces with four OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to two Sr2+, two equivalent Tl3+, and two equivalent Pb4+ atoms to form OSr2Tl2Pb2 octahedra that share corners with twelve OSr2Tl2Pb2 octahedra and edges with twelve OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–45°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Tl3+, and two equivalent Pb4+ atoms to form OSr2Tl2Pb2 octahedra that share corners with twelve OSr2Tl2Pb2 octahedra and edges with twelve OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–45°. In the fifth O2- site, O2- is bonded to two Sr2+, two Ca2+, and two Cu+2.12+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with fourteen OSr4CuPb octahedra, edges with three equivalent OSr2Ca2Cu2 octahedra, and faces with six OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Nd3+, and two Cu+2.12+ atoms to form distorted OSr2CaNdCu2 octahedra that share corners with fourteen OSr4CuPb octahedra, edges with three equivalent OSr2CaNdCu2 octahedra, and faces with six OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–66°.