U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La4Cu3SeO12 by Materials Project
Abstract
La4Cu3SeO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with two equivalent SeO6 octahedra, and faces with six equivalent CuO6 octahedra. All La–O bond lengths are 2.77 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SeO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.09 Å) Cu–O bond lengths. Se6+ is bonded to six equivalent O2- atoms to form SeO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Se–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalentmore »
- Publication Date:
- Other Number(s):
- mp-1147534
- 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; Cu-La-O-Se; La4Cu3SeO12; crystal structure
- OSTI Identifier:
- 1681524
- DOI:
- https://doi.org/10.17188/1681524
Citation Formats
Materials Data on La4Cu3SeO12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1681524.
Materials Data on La4Cu3SeO12 by Materials Project. United States. doi:https://doi.org/10.17188/1681524
2020.
"Materials Data on La4Cu3SeO12 by Materials Project". United States. doi:https://doi.org/10.17188/1681524. https://www.osti.gov/servlets/purl/1681524. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1681524,
title = {Materials Data on La4Cu3SeO12 by Materials Project},
abstractNote = {La4Cu3SeO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with two equivalent SeO6 octahedra, and faces with six equivalent CuO6 octahedra. All La–O bond lengths are 2.77 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SeO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.09 Å) Cu–O bond lengths. Se6+ is bonded to six equivalent O2- atoms to form SeO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Se–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Cu2+, and one Se6+ atom.},
doi = {10.17188/1681524},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}