Materials Data on KCd(BH4)3 by Materials Project
KCd(BH4)3 crystallizes in the cubic Ia-3 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 six H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.73–2.90 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six equivalent H+0.50+ atoms. All K–H bond lengths are 2.59 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Cd–H bond distances ranging from 2.04–2.33 Å. In the second Cd2+ site, Cd2+ is bonded in a hexagonal planar geometry to six equivalent H+0.50+ atoms. All Cd–H bond lengths are 2.18 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Cd2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Cd2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Cd2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two K1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Cd2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ 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:
- 1651445
- Report Number(s):
- mp-1199830
- Country of Publication:
- United States
- Language:
- English
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