U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsEr3Se5 by Materials Project
Abstract
CsEr3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–3.89 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Er–Se bond distances ranging from 2.80–2.97 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Er–Se bond distances ranging from 2.79–2.96 Å. In the third Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Er–Se bond distances ranging from 2.81–2.90 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Er3+ atoms. In the second Se2- site, Se2- is bonded inmore »
- Publication Date:
- Other Number(s):
- mp-17410
- 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; Cs-Er-Se; CsEr3Se5; crystal structure
- OSTI Identifier:
- 1192494
- DOI:
- https://doi.org/10.17188/1192494
Citation Formats
Materials Data on CsEr3Se5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192494.
Materials Data on CsEr3Se5 by Materials Project. United States. doi:https://doi.org/10.17188/1192494
2020.
"Materials Data on CsEr3Se5 by Materials Project". United States. doi:https://doi.org/10.17188/1192494. https://www.osti.gov/servlets/purl/1192494. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1192494,
title = {Materials Data on CsEr3Se5 by Materials Project},
abstractNote = {CsEr3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–3.89 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Er–Se bond distances ranging from 2.80–2.97 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Er–Se bond distances ranging from 2.79–2.96 Å. In the third Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Er–Se bond distances ranging from 2.81–2.90 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Er3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and four Er3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Er3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Er3+ atoms. In the fifth Se2- site, Se2- is bonded to five Er3+ atoms to form edge-sharing SeEr5 square pyramids.},
doi = {10.17188/1192494},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}