Materials Data on KNa(BH4)2 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276244· OSTI ID:1276244

NaK(BH4)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.72–2.92 Å. Na1+ is bonded in a 9-coordinate geometry to nine H+0.50+ atoms. There are three shorter (2.45 Å) and six longer (2.48 Å) Na–H bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent K1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent K1+, one Na1+, and one B3- atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1276244
• Report Number(s): mp-571414
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-H-K-Na
KNa(BH4)2
crystal structure