U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La2Cu2SeSO2 by Materials Project
Abstract
La2Cu2SeSO2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one La2Cu2SeSO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.30 Å. All La–O bond lengths are 2.38 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.37 Å. Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form a mixture of edge and corner-sharing CuSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.54 Å. Both Cu–S bond lengths are 2.42 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent La3+ and four equivalent Cu1+ atoms. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-1223243
- 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-S-Se; La2Cu2SeSO2; crystal structure
- OSTI Identifier:
- 1698542
- DOI:
- https://doi.org/10.17188/1698542
Citation Formats
Materials Data on La2Cu2SeSO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698542.
Materials Data on La2Cu2SeSO2 by Materials Project. United States. doi:https://doi.org/10.17188/1698542
2020.
"Materials Data on La2Cu2SeSO2 by Materials Project". United States. doi:https://doi.org/10.17188/1698542. https://www.osti.gov/servlets/purl/1698542. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1698542,
title = {Materials Data on La2Cu2SeSO2 by Materials Project},
abstractNote = {La2Cu2SeSO2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one La2Cu2SeSO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.30 Å. All La–O bond lengths are 2.38 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.37 Å. Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form a mixture of edge and corner-sharing CuSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.54 Å. Both Cu–S bond lengths are 2.42 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent La3+ and four equivalent Cu1+ atoms. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.},
doi = {10.17188/1698542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}