Materials Data on Rb(BH)5 by Materials Project

doi:10.17188/1307085

Title: Materials Data on Rb(BH)5 by Materials Project

Dataset
Other Related Research

Abstract

Rb2(BH)9BH crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four boranediylradical molecules and one Rb2(BH)9 sheet oriented in the (-1, 0, 2) direction. In the Rb2(BH)9 sheet, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Rb–H bond distances ranging from 2.52–3.12 Å. In the second Rb site, Rb is bonded in a distorted pentagonal pyramidal geometry to six H atoms. There are a spread of Rb–H bond distances ranging from 2.71–3.11 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. Inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-780534

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; Rb(BH)5; B-H-Rb

OSTI Identifier:: 1307085

DOI:: https://doi.org/10.17188/1307085

Citation Formats


                    The Materials Project. Materials Data on Rb(BH)5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1307085.

Copy to clipboard


                    The Materials Project. Materials Data on Rb(BH)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1307085

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Rb(BH)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1307085.  https://www.osti.gov/servlets/purl/1307085. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1307085,

  title        = {Materials Data on Rb(BH)5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2(BH)9BH crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four boranediylradical molecules and one Rb2(BH)9 sheet oriented in the (-1, 0, 2) direction. In the Rb2(BH)9 sheet, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Rb–H bond distances ranging from 2.52–3.12 Å. In the second Rb site, Rb is bonded in a distorted pentagonal pyramidal geometry to six H atoms. There are a spread of Rb–H bond distances ranging from 2.71–3.11 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 1.20 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 1.20 Å. There are nine inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one Rb and one B atom. In the second H site, H is bonded in a distorted single-bond geometry to one Rb and one B atom. In the third H site, H is bonded in a distorted single-bond geometry to two Rb and one B atom. In the fourth H site, H is bonded in a distorted single-bond geometry to two Rb and one B atom. In the fifth H site, H is bonded in a distorted single-bond geometry to two equivalent Rb and one B atom. In the sixth H site, H is bonded in a distorted bent 120 degrees geometry to one Rb and one B atom. In the seventh H site, H is bonded in a distorted bent 150 degrees geometry to one Rb and one B atom. In the eighth H site, H is bonded in a distorted bent 120 degrees geometry to one Rb and one B atom. In the ninth H site, H is bonded in a distorted single-bond geometry to one Rb and one B atom.},

  doi          = {10.17188/1307085},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1307085

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Rb(BH)6 by Materials Project

Dataset The Materials Project

Rb(BH)6 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. Rb is bonded in a distorted q6 geometry to twelve equivalent H atoms. All Rb–H bond lengths are 3.00 Å. B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. H is bonded in a single-bond geometry to two equivalent Rb and one B atom.
Materials Data on K(BH)5 by Materials Project

Dataset The Materials Project

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, Bmore »« less
Materials Data on Na(BH)5 by Materials Project

Dataset The Materials Project

Na2(BH)9BH crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four boranediylradical molecules and two Na2(BH)9 ribbons oriented in the (1, 0, 0) direction. In each Na2(BH)9 ribbon, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to six H atoms. There are a spread of Na–H bond distances ranging from 2.09–2.61 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Na–H bond distances ranging from 2.40–2.70 Å. There are nine inequivalent Bmore »« less
Materials Data on Li(BH)5 by Materials Project

Dataset The Materials Project

Li(BH)5 crystallizes in the hexagonal P6_422 space group. The structure is one-dimensional and consists of three Li(BH)5 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 2.05–2.25 Å. There are three 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 ismore »« less
Materials Data on Tl(BH)6 by Materials Project

Dataset The Materials Project

Tl(BH)6 crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules and eight thallium molecules.

Similar Records