Materials Data on Al(CuO2)3 by Materials Project
Al(CuO2)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al(CuO2)3 sheet oriented in the (0, 1, 0) direction. there are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.75 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.78 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.78 Å) Cu–O bond length. In the fourth Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.78 Å) Cu–O bond length. In the fifth Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.76 Å) Cu–O bond length. In the sixth Cu3+ site, Cu3+ 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. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is one shorter (1.89 Å) and five longer (1.90 Å) Al–O bond length. 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 1.88–1.90 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms.
- 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:
- 1318346
- Report Number(s):
- mvc-11882
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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