Materials Data on Ba(HO2)2 by Materials Project

doi:10.17188/1278503

Title: Materials Data on Ba(HO2)2 by Materials Project

Dataset
Other Related Research

Abstract

Ba(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to one H and eleven O atoms. The Ba–H bond length is 2.99 Å. There are a spread of Ba–O bond distances ranging from 2.78–3.33 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to one Ba and two O atoms. There is one shorter (1.14 Å) and one longer (1.32 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Ba and one Hmore » atom.« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-625873

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; Ba(HO2)2; Ba-H-O

OSTI Identifier:: 1278503

DOI:: https://doi.org/10.17188/1278503

Citation Formats


                    The Materials Project. Materials Data on Ba(HO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278503.

Copy to clipboard


                    The Materials Project. Materials Data on Ba(HO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278503

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ba(HO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278503.  https://www.osti.gov/servlets/purl/1278503. Pub date:Tue Jul 14 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1278503,

  title        = {Materials Data on Ba(HO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to one H and eleven O atoms. The Ba–H bond length is 2.99 Å. There are a spread of Ba–O bond distances ranging from 2.78–3.33 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to one Ba and two O atoms. There is one shorter (1.14 Å) and one longer (1.32 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom.},

  doi          = {10.17188/1278503},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1278503

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Mo(HO2)2 (SG:2) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Mo(HO2)2 (SG:2) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on KP(HO2)2 by Materials Project

Dataset The Materials Project

KH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.36 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a linear geometrymore »« less
Materials Data on KP(HO2)2 by Materials Project

Dataset The Materials Project

KH2PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–O bond distances ranging from 2.70–3.34 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.06 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in amore »« less
Materials Data on LiP(HO2)2 by Materials Project

Dataset The Materials Project

LiH2PO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry tomore »« less

Similar Records