Materials Data on Ba(BO2)2 by Materials Project

doi:10.17188/1264657

Title: Materials Data on Ba(BO2)2 by Materials Project

Dataset
Other Related Research

Abstract

BaB2O4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.72 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.

Publication Date:: Sat May 02 04:00:00 UTC 2020

Other Number(s):: mp-540659

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-Ba-O; Ba(BO2)2; crystal structure

OSTI Identifier:: 1264657

DOI:: https://doi.org/10.17188/1264657

Citation Formats


                    Materials Data on Ba(BO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264657.

Copy to clipboard


                    Materials Data on Ba(BO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264657

Copy to clipboard


                    2020.  
"Materials Data on Ba(BO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264657.  https://www.osti.gov/servlets/purl/1264657. Pub date:Sat May 02 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1264657,

  title        = {Materials Data on Ba(BO2)2 by Materials Project},

  
  abstractNote = {BaB2O4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.72 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.},

  doi          = {10.17188/1264657},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 04:00:00 UTC 2020},

  month        = {Sat May 02 04:00:00 UTC 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1264657

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ba(BO2)2 by Materials Project

Dataset

BaB2O4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the second B3+ site, 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. Theremore »« less
Materials Data on Ba(BO2)5 by Materials Project

Dataset

Ba(BO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.47 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. Inmore »« less
Materials Data on Eu(BO2)2 by Materials Project

Dataset

Eu(BO2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Eu2+ is bonded to eight O2- atoms to form distorted edge-sharing EuO8 hexagonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.53–2.77 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded inmore »« less
Materials Data on Cu(BO2)2 by Materials Project

Dataset

CuB2O4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.00 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread ofmore »« less
Materials Data on Cd(BO2)2 by Materials Project

Dataset

Cd(BO2)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cd–O bond distances ranging from 2.38–2.89 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.34 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is twomore »« less

Similar Records