Materials Data on Ba2Pr(CuO2)4 by Materials Project
PrBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.00 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Pr–O bond lengths are 2.51 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.24 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°.
- 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:
- 1283406
- Report Number(s):
- mp-6779
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ba10Pr4Y(CuO2)20 by Materials Project
Materials Data on BaPrCu2O5 by Materials Project
Materials Data on Ba6Pr2Y(CuO2)12 by Materials Project
Dataset
·
Sat Jan 12 23:00:00 EST 2019
·
OSTI ID:1753433
Materials Data on BaPrCu2O5 by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1717003
Materials Data on Ba6Pr2Y(CuO2)12 by Materials Project
Dataset
·
Fri May 01 00:00:00 EDT 2020
·
OSTI ID:1716352