Materials Data on Ba2Ag(HgO2)4 by Materials Project

doi:10.17188/1677068

Title: Materials Data on Ba2Ag(HgO2)4 by Materials Project

Dataset
Other Related Research

Abstract

Ba2Ag(HgO2)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Ba–O bond lengths are 2.53 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms. All Ag–Hg bond lengths are 3.37 Å. Hg is bonded in a distorted L-shaped geometry to two equivalent Ag and two equivalent O atoms. Both Hg–O bond lengths are 2.21 Å. O is bonded in a water-like geometry to one Ba and one Hg atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1215100

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; Ba2Ag(HgO2)4; Ag-Ba-Hg-O

OSTI Identifier:: 1677068

DOI:: https://doi.org/10.17188/1677068

Citation Formats


                    The Materials Project. Materials Data on Ba2Ag(HgO2)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1677068.

Copy to clipboard


                    The Materials Project. Materials Data on Ba2Ag(HgO2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677068

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Ba2Ag(HgO2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677068.  https://www.osti.gov/servlets/purl/1677068. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1677068,

  title        = {Materials Data on Ba2Ag(HgO2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Ag(HgO2)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Ba–O bond lengths are 2.53 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms. All Ag–Hg bond lengths are 3.37 Å. Hg is bonded in a distorted L-shaped geometry to two equivalent Ag and two equivalent O atoms. Both Hg–O bond lengths are 2.21 Å. O is bonded in a water-like geometry to one Ba and one Hg atom.},

  doi          = {10.17188/1677068},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1677068

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ba3Sr(HgO2)4 by Materials Project

Dataset The Materials Project

Ba3Sr(HgO2)4 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.70 Å) and three longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.80 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.67more »« less
Materials Data on HgO2 by Materials Project

Dataset The Materials Project

HgO2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two HgO2 ribbons oriented in the (1, 0, 1) direction. Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.12 Å. O is bonded in a distorted water-like geometry to one Hg and one O atom. The O–O bond length is 1.48 Å.
Materials Data on HgO2 by Materials Project

Dataset The Materials Project

HgO2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two HgO2 ribbons oriented in the (1, 0, 1) direction. Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.11 Å. O is bonded in a distorted water-like geometry to one Hg and one O atom. The O–O bond length is 1.48 Å.
Materials Data on V(HgO2)2 (SG:14) 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 Re2(HgO2)5 by Materials Project

Dataset The Materials Project

Re2(HgO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Re2(HgO2)5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. In the second Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.76 Å. There are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometrymore »« less

Similar Records