U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K(BH)5 by Materials Project
Abstract
K2(BH)9BH crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four boranediylradical molecules and one K2(BH)9 framework. In the K2(BH)9 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of K–H bond distances ranging from 2.67–3.05 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of K–H bond distances ranging from 2.79–3.07 Å. There are nine 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 1.21 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 1.21 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. In the fifth B site, B is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-24270
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; K(BH)5; B-H-K
- OSTI Identifier:
- 1200003
- DOI:
- https://doi.org/10.17188/1200003
Citation Formats
The Materials Project. Materials Data on K(BH)5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200003.
The Materials Project. Materials Data on K(BH)5 by Materials Project. United States. doi:https://doi.org/10.17188/1200003
The Materials Project. 2020.
"Materials Data on K(BH)5 by Materials Project". United States. doi:https://doi.org/10.17188/1200003. https://www.osti.gov/servlets/purl/1200003. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1200003,
title = {Materials Data on K(BH)5 by Materials Project},
author = {The Materials Project},
abstractNote = {K2(BH)9BH crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four boranediylradical molecules and one K2(BH)9 framework. In the K2(BH)9 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of K–H bond distances ranging from 2.67–3.05 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of K–H bond distances ranging from 2.79–3.07 Å. There are nine 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 1.21 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 1.21 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. In the fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 nine inequivalent H sites. In the first H site, H is bonded in a distorted bent 120 degrees geometry to one K and one B atom. In the second H site, H is bonded in a single-bond geometry to two K and one B atom. In the third H site, H is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the fourth H site, H is bonded in a distorted single-bond geometry to two K and one B atom. In the fifth H site, H is bonded in a single-bond geometry to two equivalent K and one B atom. In the sixth H site, H is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the seventh H site, H is bonded in a distorted single-bond geometry to two K and one B atom. In the eighth H site, H is bonded in a distorted single-bond geometry to one K and one B atom. In the ninth H site, H is bonded in a single-bond geometry to two K and one B atom.},
doi = {10.17188/1200003},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}