Materials Data on K3Gd(BH4)6 by Materials Project
K3Gd(BH4)6 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 1-coordinate geometry to seven H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.55–2.92 Å. In the second K1+ site, K1+ is bonded to six H+0.50+ atoms to form distorted KH6 octahedra that share corners with six BH4 tetrahedra. There are a spread of K–H bond distances ranging from 2.68–2.85 Å. Gd3+ is bonded to twelve H+0.50+ atoms to form distorted GdH12 cuboctahedra that share corners with two equivalent BH4 tetrahedra, edges with two equivalent BH4 tetrahedra, and faces with two equivalent BH4 tetrahedra. There are a spread of Gd–H bond distances ranging from 2.23–2.41 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one KH6 octahedra and an edgeedge with one GdH12 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one GdH12 cuboctahedra and a cornercorner with one KH6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one KH6 octahedra and a faceface with one GdH12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of B–H bond distances ranging from 1.20–1.24 Å. There are twelve inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Gd3+ 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 bent 120 degrees geometry to one Gd3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one 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+, one Gd3+, 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 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 single-bond geometry to one Gd3+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two K1+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Gd3+ 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:
- 1704225
- Report Number(s):
- mp-1194976
- Country of Publication:
- United States
- Language:
- English
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