Materials Data on RbB10H9 by Materials Project
Rb(BH)7HB2BH crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, eight HB2 clusters, and four Rb(BH)7 clusters. In each HB2 cluster, there are two inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.32 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.32 Å. H+0.56+ is bonded in a water-like geometry to two B+0.60- atoms. In each Rb(BH)7 cluster, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight H+0.56+ atoms. There are a spread of Rb–H bond distances ranging from 2.85–3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven H+0.56+ atoms. There are a spread of Rb–H bond distances ranging from 2.91–3.20 Å. There are fourteen inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.19 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the fourth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the fifth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the sixth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the seventh B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the eighth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the ninth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the tenth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the eleventh B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the twelfth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the thirteenth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the fourteenth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.19 Å. There are fourteen inequivalent H+0.56+ sites. In the first H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the second H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the third H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to two Rb1+ and one B+0.60- atom. In the fourth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the fifth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the sixth H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the seventh H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the eighth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the ninth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the tenth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the eleventh H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the twelfth H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the thirteenth H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the fourteenth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1201847
- Report Number(s):
- mp-27650
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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