Materials Data on Sr2NdCu3(PbO4)2 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1281245· OSTI ID:1281245

Pb2Sr2NdCu3O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.49 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ 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 (1.94 Å) and one longer (2.29 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. Pb2+ is bonded to five O2- atoms to form 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 (2.17 Å) and four longer (2.73 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu+1.67+ atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with fourteen OSrCuPb4 octahedra, edges with three equivalent OSr2Nd2Cu2 octahedra, and faces with six OSr2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with twelve OSr2Nd2Cu2 octahedra, edges with eight OSrCuPb4 octahedra, and faces with four equivalent OSr2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 19–53°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1281245
• Report Number(s): mp-653811
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Nd-O-Pb-Sr
Sr2NdCu3(PbO4)2
crystal structure