U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsTiI3 by Materials Project
Abstract
CsTiI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent TiI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent TiI6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (4.17 Å) and six longer (4.31 Å) Cs–I bond lengths. Ti2+ is bonded to six equivalent I1- atoms to form TiI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent TiI6 octahedra. All Ti–I bond lengths are 2.88 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ti2+ atoms.
- Publication Date:
- Other Number(s):
- mp-567698
- 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-Ti; CsTiI3; crystal structure
- OSTI Identifier:
- 1273996
- DOI:
- https://doi.org/10.17188/1273996
Citation Formats
Materials Data on CsTiI3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1273996.
Materials Data on CsTiI3 by Materials Project. United States. doi:https://doi.org/10.17188/1273996
2020.
"Materials Data on CsTiI3 by Materials Project". United States. doi:https://doi.org/10.17188/1273996. https://www.osti.gov/servlets/purl/1273996. Pub date:Tue Jul 14 04:00:00 UTC 2020
@article{osti_1273996,
title = {Materials Data on CsTiI3 by Materials Project},
abstractNote = {CsTiI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent TiI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent TiI6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (4.17 Å) and six longer (4.31 Å) Cs–I bond lengths. Ti2+ is bonded to six equivalent I1- atoms to form TiI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent TiI6 octahedra. All Ti–I bond lengths are 2.88 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ti2+ atoms.},
doi = {10.17188/1273996},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}