U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCa2Cu3O5 by Materials Project
Abstract
Ba2Ca4(CuO2)5Cu crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one cuprum molecule and one Ba2Ca4(CuO2)5 sheet oriented in the (0, 0, 1) direction. In the Ba2Ca4(CuO2)5 sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.61 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.56 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.62 Å) Ca–O bond lengths. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1214453
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; BaCa2Cu3O5; Ba-Ca-Cu-O
- OSTI Identifier:
- 1717138
- DOI:
- https://doi.org/10.17188/1717138
Citation Formats
The Materials Project. Materials Data on BaCa2Cu3O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1717138.
The Materials Project. Materials Data on BaCa2Cu3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1717138
The Materials Project. 2020.
"Materials Data on BaCa2Cu3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1717138. https://www.osti.gov/servlets/purl/1717138. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1717138,
title = {Materials Data on BaCa2Cu3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ca4(CuO2)5Cu crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one cuprum molecule and one Ba2Ca4(CuO2)5 sheet oriented in the (0, 0, 1) direction. In the Ba2Ca4(CuO2)5 sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.61 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.56 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.62 Å) Ca–O bond lengths. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+1.33+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with eight OCa4Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–67°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+1.33+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+1.33+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.},
doi = {10.17188/1717138},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}