U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr3Ca(CuO2)4 by Materials Project
Abstract
Sr3Ca(CuO2)4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.61 Å) and two longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.61 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.61 Å) Ca–O bond lengths. There are two inequivalent Cu2+ sites. In the first 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 1.93–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.97 Å) and one longer (1.98 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners withmore »
- Publication Date:
- Other Number(s):
- mp-1218445
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-Cu-O-Sr; Sr3Ca(CuO2)4; crystal structure
- OSTI Identifier:
- 1692982
- DOI:
- https://doi.org/10.17188/1692982
Citation Formats
Materials Data on Sr3Ca(CuO2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1692982.
Materials Data on Sr3Ca(CuO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1692982
2020.
"Materials Data on Sr3Ca(CuO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1692982. https://www.osti.gov/servlets/purl/1692982. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1692982,
title = {Materials Data on Sr3Ca(CuO2)4 by Materials Project},
abstractNote = {Sr3Ca(CuO2)4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.61 Å) and two longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.61 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.61 Å) Ca–O bond lengths. There are two inequivalent Cu2+ sites. In the first 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 1.93–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.97 Å) and one longer (1.98 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form distorted OCa4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four equivalent OCa4Cu2 octahedra, and faces with four equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four equivalent OSr4Cu2 octahedra, and faces with four OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.},
doi = {10.17188/1692982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}