U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KDyBr3 by Materials Project
Abstract
KDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.35–3.86 Å. Dy is bonded to six Br atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are two shorter (2.87 Å) and four longer (2.88 Å) Dy–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Dy atoms. In the second Br site, Br is bonded to two equivalent K and two equivalent Dy atoms to form distorted corner-sharing BrK2Dy2 trigonal pyramids.
- Publication Date:
- Other Number(s):
- mp-1211599
- 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-Dy-K; KDyBr3; crystal structure
- OSTI Identifier:
- 1654819
- DOI:
- https://doi.org/10.17188/1654819
Citation Formats
Materials Data on KDyBr3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1654819.
Materials Data on KDyBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1654819
2020.
"Materials Data on KDyBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1654819. https://www.osti.gov/servlets/purl/1654819. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1654819,
title = {Materials Data on KDyBr3 by Materials Project},
abstractNote = {KDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.35–3.86 Å. Dy is bonded to six Br atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are two shorter (2.87 Å) and four longer (2.88 Å) Dy–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Dy atoms. In the second Br site, Br is bonded to two equivalent K and two equivalent Dy atoms to form distorted corner-sharing BrK2Dy2 trigonal pyramids.},
doi = {10.17188/1654819},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}