U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsTmI3 by Materials Project
Abstract
CsTmI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.45 Å. Tm is bonded to six I atoms to form corner-sharing TmI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Tm–I bond distances ranging from 3.05–3.08 Å. There are two inequivalent I sites. In the first I site, I is bonded to three equivalent Cs and two equivalent Tm atoms to form a mixture of distorted edge and corner-sharing ICs3Tm2 trigonal bipyramids. In the second I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and two equivalent Tm atoms.
- Publication Date:
- Other Number(s):
- mp-1213177
- 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-I-Tm; CsTmI3; crystal structure
- OSTI Identifier:
- 1654949
- DOI:
- https://doi.org/10.17188/1654949
Citation Formats
Materials Data on CsTmI3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1654949.
Materials Data on CsTmI3 by Materials Project. United States. doi:https://doi.org/10.17188/1654949
2020.
"Materials Data on CsTmI3 by Materials Project". United States. doi:https://doi.org/10.17188/1654949. https://www.osti.gov/servlets/purl/1654949. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1654949,
title = {Materials Data on CsTmI3 by Materials Project},
abstractNote = {CsTmI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.45 Å. Tm is bonded to six I atoms to form corner-sharing TmI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Tm–I bond distances ranging from 3.05–3.08 Å. There are two inequivalent I sites. In the first I site, I is bonded to three equivalent Cs and two equivalent Tm atoms to form a mixture of distorted edge and corner-sharing ICs3Tm2 trigonal bipyramids. In the second I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and two equivalent Tm atoms.},
doi = {10.17188/1654949},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}