Materials Data on Sr4CaYCu6(PbO4)4 by Materials Project

Abstract

Sr4CaYCu6(PbO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.65–2.81 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 2.71–2.81 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.47 Å) and two longer (2.48 Å) Ca–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.42 Å. There are four inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.32 Å. In the third Cu+1.83+ site, Cu+1.83+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the fourth Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.33 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.18–3.06 Å. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.18–3.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+1.83+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with eight OSr2CaYCu2 octahedra, edges with three equivalent OSr2CaYCu2 octahedra, and faces with two OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+1.83+ atoms. In the third O2- site, O2- is bonded to four Sr2+, one Cu+1.83+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with eight OSr2CaYCu2 octahedra, edges with four equivalent OSr4CuPb octahedra, and faces with two OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. In the fourth O2- site, O2- is bonded to four Sr2+, one Cu+1.83+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with eight OSr2CaYCu2 octahedra, edges with four equivalent OSr4CuPb octahedra, and faces with two OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+1.83+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.83+, and four Pb2+ atoms. In the seventh O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+1.83+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with eight OSr2CaYCu2 octahedra, edges with three equivalent OSr2CaYCu2 octahedra, and faces with two OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.83+, and four Pb2+ atoms.