U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La8Cu3O16 by Materials Project
Abstract
La8Cu3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.79 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.84 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.78 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.86 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.86 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.83 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to ninemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1178189
- 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; La8Cu3O16; Cu-La-O
- OSTI Identifier:
- 1654812
- DOI:
- https://doi.org/10.17188/1654812
Citation Formats
The Materials Project. Materials Data on La8Cu3O16 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1654812.
The Materials Project. Materials Data on La8Cu3O16 by Materials Project. United States. doi:https://doi.org/10.17188/1654812
The Materials Project. 2020.
"Materials Data on La8Cu3O16 by Materials Project". United States. doi:https://doi.org/10.17188/1654812. https://www.osti.gov/servlets/purl/1654812. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1654812,
title = {Materials Data on La8Cu3O16 by Materials Project},
author = {The Materials Project},
abstractNote = {La8Cu3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.79 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.84 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.78 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.86 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.86 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.83 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.94 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.94 Å. There are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cu–O bond distances ranging from 1.83–2.41 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 1.84–2.40 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 1.84–2.40 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.83–2.41 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the third O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share edges with two equivalent OLa4Cu square pyramids and faces with two OLa4Cu2 octahedra. In the fourth O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share a cornercorner with one OLa4Cu square pyramid, edges with two OLa4Cu2 octahedra, and edges with two equivalent OLa4Cu square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the eighth O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share edges with two equivalent OLa4Cu square pyramids and faces with two OLa4Cu2 octahedra. In the ninth O2- site, O2- is bonded to four La3+ and two Cu+2.67+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, edges with two OLa4Cu square pyramids, and faces with two OLa4Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to four La3+ and two Cu+2.67+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, edges with two OLa4Cu square pyramids, and faces with two OLa4Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu+2.67+ atoms. In the fifteenth O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share a cornercorner with one OLa4Cu square pyramid, edges with two OLa4Cu2 octahedra, and edges with two equivalent OLa4Cu square pyramids. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom.},
doi = {10.17188/1654812},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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