Materials Data on Ba2Hg3(PdO2)7 by Materials Project

doi:10.17188/1269767

Title: Materials Data on Ba2Hg3(PdO2)7 by Materials Project

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Abstract

Ba2Hg3(PdO2)7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. There are four inequivalent Pd+2.57+ sites. In the first Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. In the second Pd+2.57+ site, Pd+2.57+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.07 Å. In the third Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. In the fourth Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.32 Å) and one longer (2.36 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bondedmore »« less

Publication Date:: 2020-07-23

Other Number(s):: mp-557269

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; Ba-Hg-O-Pd; Ba2Hg3(PdO2)7; crystal structure

OSTI Identifier:: 1269767

DOI:: https://doi.org/10.17188/1269767

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                    Materials Data on Ba2Hg3(PdO2)7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269767.

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                    Materials Data on Ba2Hg3(PdO2)7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269767

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                    2020.  
"Materials Data on Ba2Hg3(PdO2)7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269767.  https://www.osti.gov/servlets/purl/1269767. Pub date:Thu Jul 23 20:00:00 EDT 2020

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@article{osti_1269767,

  title        = {Materials Data on Ba2Hg3(PdO2)7 by Materials Project},

  
  abstractNote = {Ba2Hg3(PdO2)7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. There are four inequivalent Pd+2.57+ sites. In the first Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. In the second Pd+2.57+ site, Pd+2.57+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.07 Å. In the third Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. In the fourth Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.32 Å) and one longer (2.36 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Pd+2.57+ atoms to form distorted OBaPd3 trigonal pyramids that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and edges with two OBaPd3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ba2+ and three Pd+2.57+ atoms to form distorted OBaPd3 trigonal pyramids that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and edges with two equivalent OBaPd3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, two Pd+2.57+, and one Hg2+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pd+2.57+ atoms to form distorted OBa2Pd2 tetrahedra that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and an edgeedge with one OBa2Pd2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Pd+2.57+, and two Hg2+ atoms.},

  doi          = {10.17188/1269767},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269767

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