Materials Data on K2Mn(BH4)4 by Materials Project
K2Mn(BH4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.51–2.97 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.79–3.04 Å. Mn2+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Mn–H bond distances ranging from 1.93–2.08 Å. There are four 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 1.21–1.25 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 1.21–1.26 Å. In the third 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 1.22–1.25 Å. In the fourth 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 sixteen inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Mn2+, and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two K1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Mn2+ 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. In the ninth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two K1+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two K1+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one K1+, one Mn2+, and one B3- atom. In the fourteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the fifteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent K1+ and one B3- atom. In the sixteenth H+0.50+ site, H+0.50+ is bonded in a distorted bent 150 degrees 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:
- 1706812
- Report Number(s):
- mp-1203215
- Country of Publication:
- United States
- Language:
- English
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