U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KCaBr3 by Materials Project
Abstract
KCaBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of K–Br bond distances ranging from 3.97–4.13 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–Br bond distances ranging from 2.85–2.87 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the third Br1- site, Br1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.
- Publication Date:
- Other Number(s):
- mp-998749
- 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; Br-Ca-K; KCaBr3; crystal structure
- OSTI Identifier:
- 1317389
- DOI:
- https://doi.org/10.17188/1317389
Citation Formats
Materials Data on KCaBr3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317389.
Materials Data on KCaBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1317389
2020.
"Materials Data on KCaBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1317389. https://www.osti.gov/servlets/purl/1317389. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1317389,
title = {Materials Data on KCaBr3 by Materials Project},
abstractNote = {KCaBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of K–Br bond distances ranging from 3.97–4.13 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–Br bond distances ranging from 2.85–2.87 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the third Br1- site, Br1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1317389},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}