Materials Data on KB6(HO)6 by Materials Project
KB6(H2O3)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dihydrogen molecules and one KB6(H2O3)2 framework. In the KB6(H2O3)2 framework, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.72–2.99 Å. There are six inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one B and one O atom. The B–B bond length is 1.63 Å. The B–O bond length is 1.24 Å. In the second B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.86 Å. In the third B site, B is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to two equivalent B and one H atom. The B–H bond length is 1.21 Å. In the fifth B site, B is bonded in a bent 120 degrees geometry to one B and two O atoms. There is one shorter (1.35 Å) and one longer (1.45 Å) B–O bond length. In the sixth B site, B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.55 Å) B–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one B and one H atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one B, and one H atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two B and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one B, and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one B 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:
- 1311901
- Report Number(s):
- mp-867237
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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