U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Al2(CuO2)3 by Materials Project
Abstract
Al2(CuO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) Cu–O bond length. In the fourth Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.83 Å) Cu–O bond length. In the fifth Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.77 Å) Cu–O bond length. In the sixth Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) Cu–O bond length. There aremore »
- Publication Date:
- Other Number(s):
- mvc-14856
- 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; Al-Cu-O; Al2(CuO2)3; crystal structure
- OSTI Identifier:
- 1319315
- DOI:
- https://doi.org/10.17188/1319315
Citation Formats
Materials Data on Al2(CuO2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1319315.
Materials Data on Al2(CuO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1319315
2020.
"Materials Data on Al2(CuO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1319315. https://www.osti.gov/servlets/purl/1319315. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1319315,
title = {Materials Data on Al2(CuO2)3 by Materials Project},
abstractNote = {Al2(CuO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) Cu–O bond length. In the fourth Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.83 Å) Cu–O bond length. In the fifth Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.77 Å) Cu–O bond length. In the sixth Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) Cu–O bond length. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one Al3+ atom. In the ninth O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra. In the tenth O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent Al3+ atoms.},
doi = {10.17188/1319315},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 04:00:00 UTC 2020},
month = {Wed Apr 29 04:00:00 UTC 2020}
}
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