U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3Ba by Materials Project
Abstract
K3Ba crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Ba atoms to form distorted KK8Ba4 cuboctahedra that share corners with twelve equivalent KK8Ba4 cuboctahedra, edges with eight equivalent KK8Ba4 cuboctahedra, edges with eight equivalent BaK12 cuboctahedra, faces with four equivalent BaK12 cuboctahedra, and faces with ten equivalent KK8Ba4 cuboctahedra. There are four shorter (4.44 Å) and four longer (4.77 Å) K–K bond lengths. All K–Ba bond lengths are 4.77 Å. In the second K site, K is bonded in a square co-planar geometry to eight equivalent K and four equivalent Ba atoms. All K–Ba bond lengths are 4.44 Å. Ba is bonded to twelve K atoms to form BaK12 cuboctahedra that share corners with four equivalent BaK12 cuboctahedra, edges with eight equivalent BaK12 cuboctahedra, edges with sixteen equivalent KK8Ba4 cuboctahedra, faces with four equivalent BaK12 cuboctahedra, and faces with eight equivalent KK8Ba4 cuboctahedra.
- Publication Date:
- Other Number(s):
- mp-1184910
- 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; Ba-K; K3Ba; crystal structure
- OSTI Identifier:
- 1705538
- DOI:
- https://doi.org/10.17188/1705538
Citation Formats
Materials Data on K3Ba by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705538.
Materials Data on K3Ba by Materials Project. United States. doi:https://doi.org/10.17188/1705538
2020.
"Materials Data on K3Ba by Materials Project". United States. doi:https://doi.org/10.17188/1705538. https://www.osti.gov/servlets/purl/1705538. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705538,
title = {Materials Data on K3Ba by Materials Project},
abstractNote = {K3Ba crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Ba atoms to form distorted KK8Ba4 cuboctahedra that share corners with twelve equivalent KK8Ba4 cuboctahedra, edges with eight equivalent KK8Ba4 cuboctahedra, edges with eight equivalent BaK12 cuboctahedra, faces with four equivalent BaK12 cuboctahedra, and faces with ten equivalent KK8Ba4 cuboctahedra. There are four shorter (4.44 Å) and four longer (4.77 Å) K–K bond lengths. All K–Ba bond lengths are 4.77 Å. In the second K site, K is bonded in a square co-planar geometry to eight equivalent K and four equivalent Ba atoms. All K–Ba bond lengths are 4.44 Å. Ba is bonded to twelve K atoms to form BaK12 cuboctahedra that share corners with four equivalent BaK12 cuboctahedra, edges with eight equivalent BaK12 cuboctahedra, edges with sixteen equivalent KK8Ba4 cuboctahedra, faces with four equivalent BaK12 cuboctahedra, and faces with eight equivalent KK8Ba4 cuboctahedra.},
doi = {10.17188/1705538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}