Materials Data on Sr2YCu2BiPbO8 by Materials Project

Abstract

BiPbSr2YCu2O8 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BiPbSr2YCu2O8 sheets oriented in the (0, 0, 1) direction. 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 2.52–2.89 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 2.62–2.76 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.45 Å) Y–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ 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 four shorter (1.91 Å) and one longer (2.27 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.89 Å) and one longer (2.56 Å) Cu–O bond lengths. 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 one shorter (2.24 Å) and four longer (2.67 Å) Pb–O bond lengths. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.11 Å) and four longer (2.68 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Pb2+ atom to form OSr4CuPb octahedra that share corners with four equivalent OSr4CuPb octahedra, edges with four equivalent OSr4CuPb octahedra, and edges with four equivalent OSrPb4 square pyramids. The corner-sharing octahedral tilt angles are 15°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent OSr2Y2Cu2 octahedra, corners with two equivalent OSrBi4 square pyramids, edges with two equivalent OSr2Y2Cu2 octahedra, and faces with four equivalent OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifth O2- site, O2- is bonded to one Sr2+ and four equivalent Pb2+ atoms to form distorted OSrPb4 square pyramids that share corners with four equivalent OSrPb4 square pyramids, edges with four equivalent OSr4CuPb octahedra, and edges with four equivalent OSrPb4 square pyramids. In the sixth O2- site, O2- is bonded to one Sr2+ and four equivalent Bi3+ atoms to form distorted OSrBi4 square pyramids that share corners with four equivalent OSr2Y2Cu2 octahedra, corners with four equivalent OSrBi4 square pyramids, and edges with four equivalent OSrBi4 square pyramids. The corner-sharing octahedral tilt angles are 44°.