DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KBaC20 by Materials Project

Abstract

KBaC20 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to twenty-two C+0.15- atoms. There are a spread of K–C bond distances ranging from 3.14–3.48 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to twenty C+0.15- atoms. There are a spread of K–C bond distances ranging from 3.16–3.46 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twenty-two C+0.15- atoms. There are a spread of Ba–C bond distances ranging from 3.16–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twenty-two C+0.15- atoms. There are a spread of Ba–C bond distances ranging from 3.14–3.48 Å. There are seventeen inequivalent C+0.15- sites. In the first C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to three K1+ and three C+0.15- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the second C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to two equivalent K1+, one Ba2+, and three C+0.15- atoms. Both C–C bondmore » lengths are 1.45 Å. In the third C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to one K1+, two equivalent Ba2+, and three C+0.15- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the fourth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, two equivalent Ba2+, and three C+0.15- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the fifth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, two Ba2+, and three C+0.15- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the sixth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. There is one shorter (1.43 Å) and two longer (1.44 Å) C–C bond length. In the seventh C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. Both C–C bond lengths are 1.44 Å. In the eighth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to two Ba2+ and three C+0.15- atoms. There is two shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the ninth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. All C–C bond lengths are 1.44 Å. In the tenth C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to one Ba2+ and three C+0.15- atoms. All C–C bond lengths are 1.44 Å. In the eleventh C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to two K1+ and three C+0.15- atoms. All C–C bond lengths are 1.44 Å. In the twelfth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to two K1+ and three C+0.15- atoms. In the thirteenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. In the fourteenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. In the fifteenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. In the sixteenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to two Ba2+ and three C+0.15- atoms. In the seventeenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1223585
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KBaC20; Ba-C-K
OSTI Identifier:
1680734
DOI:
https://doi.org/10.17188/1680734

Citation Formats

The Materials Project. Materials Data on KBaC20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680734.
The Materials Project. Materials Data on KBaC20 by Materials Project. United States. doi:https://doi.org/10.17188/1680734
The Materials Project. 2020. "Materials Data on KBaC20 by Materials Project". United States. doi:https://doi.org/10.17188/1680734. https://www.osti.gov/servlets/purl/1680734. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680734,
title = {Materials Data on KBaC20 by Materials Project},
author = {The Materials Project},
abstractNote = {KBaC20 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to twenty-two C+0.15- atoms. There are a spread of K–C bond distances ranging from 3.14–3.48 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to twenty C+0.15- atoms. There are a spread of K–C bond distances ranging from 3.16–3.46 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twenty-two C+0.15- atoms. There are a spread of Ba–C bond distances ranging from 3.16–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twenty-two C+0.15- atoms. There are a spread of Ba–C bond distances ranging from 3.14–3.48 Å. There are seventeen inequivalent C+0.15- sites. In the first C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to three K1+ and three C+0.15- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the second C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to two equivalent K1+, one Ba2+, and three C+0.15- atoms. Both C–C bond lengths are 1.45 Å. In the third C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to one K1+, two equivalent Ba2+, and three C+0.15- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the fourth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, two equivalent Ba2+, and three C+0.15- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the fifth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, two Ba2+, and three C+0.15- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the sixth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. There is one shorter (1.43 Å) and two longer (1.44 Å) C–C bond length. In the seventh C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. Both C–C bond lengths are 1.44 Å. In the eighth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to two Ba2+ and three C+0.15- atoms. There is two shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the ninth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. All C–C bond lengths are 1.44 Å. In the tenth C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to one Ba2+ and three C+0.15- atoms. All C–C bond lengths are 1.44 Å. In the eleventh C+0.15- site, C+0.15- is bonded in a 3-coordinate geometry to two K1+ and three C+0.15- atoms. All C–C bond lengths are 1.44 Å. In the twelfth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to two K1+ and three C+0.15- atoms. In the thirteenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. In the fourteenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. In the fifteenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms. In the sixteenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to two Ba2+ and three C+0.15- atoms. In the seventeenth C+0.15- site, C+0.15- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and three C+0.15- atoms.},
doi = {10.17188/1680734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}