Materials Data on Ba3Sr(HgO2)4 by Materials Project

doi:10.17188/1686626

Title: Materials Data on Ba3Sr(HgO2)4 by Materials Project

Dataset
Other Related Research

Abstract

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 (2.67 Å) and three longer (2.79 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.71 Å) and three longer (2.80 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.68 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.56 Å. In the second Sr2+ site, Sr2+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1228453

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; Ba3Sr(HgO2)4; Ba-Hg-O-Sr

OSTI Identifier:: 1686626

DOI:: https://doi.org/10.17188/1686626

Citation Formats


                    The Materials Project. Materials Data on Ba3Sr(HgO2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686626.

Copy to clipboard


                    The Materials Project. Materials Data on Ba3Sr(HgO2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686626

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ba3Sr(HgO2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686626.  https://www.osti.gov/servlets/purl/1686626. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1686626,

  title        = {Materials Data on Ba3Sr(HgO2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {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 (2.67 Å) and three longer (2.79 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.71 Å) and three longer (2.80 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.68 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.56 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Sr–O bond lengths are 2.56 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.02 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one Hg2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Hg2+ atom.},

  doi          = {10.17188/1686626},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1686626

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ba3Sr(CuO3)4 by Materials Project

Dataset The Materials Project

Ba3Sr(CuO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.90 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that sharemore »« less
Materials Data on Ba3Sr(ClF)4 by Materials Project

Dataset The Materials Project

Ba3Sr(ClF)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.27 Å) and four longer (3.30 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.22 Å) and four longer (3.31 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å.more »« less
Materials Data on Ba3Sr(MoO4)4 by Materials Project

Dataset The Materials Project

Ba3Sr(MoO4)4 is Zircon-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.81 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.81 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–Omore »« less
Materials Data on Ba3Sr(CoO3)4 by Materials Project

Dataset The Materials Project

Ba3Sr(CoO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, corners with six CoO6 octahedra, faces with eight BaO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ba–O bond distances ranging from 2.84–3.03 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedramore »« less
Materials Data on Ba3Sr(SnO3)4 by Materials Project

Dataset The Materials Project

Ba3Sr(SnO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are eight shorter (2.95 Å) and four longer (2.96 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra thatmore »« less

Similar Records