Materials Data on K2B10H9O by Materials Project
K2B4H4OB5H4BH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules, two B5H4 clusters, and two K2B4H4O clusters. In each B5H4 cluster, there are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.76 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.74 Å. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.75 Å. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.75 Å. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a 5-coordinate geometry to five B atoms. The B–B bond length is 1.65 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one B atom. In the second H site, H is bonded in a distorted single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In each K2B4H4O cluster, there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to one O atom. The K–O bond length is 2.66 Å. In the second K site, K is bonded in a 1-coordinate geometry to five H and one O atom. There are a spread of K–H bond distances ranging from 2.67–2.96 Å. The K–O bond length is 2.62 Å. There are four inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one K and one B atom. In the second H site, H is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the third H site, H is bonded in a distorted single-bond geometry to one K and one B atom. In the fourth H site, H is bonded in a single-bond geometry to one K and one B atom. O is bonded in a bent 120 degrees geometry to two K atoms.
- 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:
- 1286098
- Report Number(s):
- mp-705892
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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