Materials Data on Cs2ErCl5 by Materials Project
Abstract
Cs2ErCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.57–3.83 Å. Er3+ is bonded to six Cl1- atoms to form corner-sharing ErCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–Cl bond distances ranging from 2.55–2.73 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Er3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Er3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1214000
- 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; Cs2ErCl5; Cl-Cs-Er
- OSTI Identifier:
- 1741762
- DOI:
- https://doi.org/10.17188/1741762
Citation Formats
The Materials Project. Materials Data on Cs2ErCl5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1741762.
The Materials Project. Materials Data on Cs2ErCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1741762
The Materials Project. 2020.
"Materials Data on Cs2ErCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1741762. https://www.osti.gov/servlets/purl/1741762. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1741762,
title = {Materials Data on Cs2ErCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2ErCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.57–3.83 Å. Er3+ is bonded to six Cl1- atoms to form corner-sharing ErCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–Cl bond distances ranging from 2.55–2.73 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Er3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Er3+ atoms.},
doi = {10.17188/1741762},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}