Materials Data on BaSrYCu3PbO7 by Materials Project
PbBaSrYCu3O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.99 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.71–2.85 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.36 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.86 Å) Cu–O bond length. In the third Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted 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 (2.62 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 a spread of Pb–O bond distances ranging from 2.22–3.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted corner and edge-sharing OBa4CuPb octahedra. The corner-sharing octahedral tilt angles are 23°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Cu+1.67+, and four equivalent Pb2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1691291
- Report Number(s):
- mp-1227647
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Sr2YCu3(PbO4)2 by Materials Project
Materials Data on Sr2YCu3(PbO4)2 by Materials Project