Materials Data on NaB(H4O)2 by Materials Project

doi:10.17188/1199726

Title: Materials Data on NaB(H4O)2 by Materials Project

Dataset
Other Related Research

Abstract

NaB(H4O)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaB(H4O)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 8-coordinate geometry to four H+0.75+ and four O2- atoms. There are a spread of Na–H bond distances ranging from 2.43–2.65 Å. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. B3- is bonded in a tetrahedral geometry to four H+0.75+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are eight inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one Na1+ and one B3- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom.more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-23784

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; NaB(H4O)2; B-H-Na-O

OSTI Identifier:: 1199726

DOI:: https://doi.org/10.17188/1199726

Citation Formats


                    The Materials Project. Materials Data on NaB(H4O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199726.

Copy to clipboard


                    The Materials Project. Materials Data on NaB(H4O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199726

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on NaB(H4O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199726.  https://www.osti.gov/servlets/purl/1199726. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1199726,

  title        = {Materials Data on NaB(H4O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaB(H4O)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaB(H4O)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 8-coordinate geometry to four H+0.75+ and four O2- atoms. There are a spread of Na–H bond distances ranging from 2.43–2.65 Å. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. B3- is bonded in a tetrahedral geometry to four H+0.75+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are eight inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one Na1+ and one B3- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the sixth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the seventh H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the eighth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.75+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.75+ atoms.},

  doi          = {10.17188/1199726},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1199726

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on NaB(H4O3)2 by Materials Project

Dataset The Materials Project

NaB(HO)6H2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen molecules and one NaB(HO)6 ribbon oriented in the (1, 0, 0) direction. In the NaB(HO)6 ribbon, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.58 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry tomore »« less
Materials Data on NaB(SO4)2 by Materials Project

Dataset The Materials Project

NaB(SO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share cornersmore »« less
Materials Data on NaB(S2O7)2 by Materials Project

Dataset The Materials Project

NaB(S2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.81 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners withmore »« less
Materials Data on NaB(HO)4 by Materials Project

Dataset The Materials Project

NaB(OH)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaB(OH)4 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å.more »« less
Materials Data on NaB(CO2)4 by Materials Project

Dataset The Materials Project

NaB(CO2)4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NaB(CO2)4 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.62 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is onemore »« less

Similar Records