Materials Data on BaPr2CuO5 by Materials Project
Pr2BaCuO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.95 Å) and eight longer (3.00 Å) Ba–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.63 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Pr3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form corner-sharing OBa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.
- 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:
- 1195351
- Report Number(s):
- mp-20212
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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