Materials Data on Ba2Hg3(PdO2)7 by Materials Project

doi:10.17188/1269767

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

Dataset
Other Related Research

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

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-557269

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

OSTI Identifier:: 1269767

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

Citation Formats


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

Copy to clipboard


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

Copy to clipboard


                    The Materials Project. 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:Fri Jul 24 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1269767,

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

  author       = {The 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         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

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

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Gd(PdO2)2 by Materials Project

Dataset The Materials Project

Gd(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.37 Å) and four longer (2.50 Å) Gd–O bond lengths. Pd is bonded in a square co-planar geometry to four equivalent O atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. O is bonded to two equivalent Gd and two equivalent Pd atoms to form a mixture of edge and corner-sharing OGd2Pd2 tetrahedra.
Materials Data on Bi(PdO2)2 by Materials Project

Dataset The Materials Project

BiPd2O4 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiPd2O4 sheet oriented in the (0, 0, 1) direction. Pd3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.01 Å. Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.25 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pd3+ and one Bi2+ atom.
Materials Data on Nd(PdO2)2 by Materials Project

Dataset The Materials Project

Nd(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.53 Å) Nd–O bond lengths. Pd3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. O2- is bonded to two equivalent Nd2+ and two equivalent Pd3+ atoms to form a mixture of distorted edge and corner-sharing ONd2Pd2 tetrahedra.
Materials Data on Y(PdO2)2 by Materials Project

Dataset The Materials Project

Y(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.34 Å) and four longer (2.46 Å) Y–O bond lengths. Pd is bonded in a square co-planar geometry to four equivalent O atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Pd–O bond lengths. O is bonded to two equivalent Y and two equivalent Pd atoms to form a mixture of edge and corner-sharing OY2Pd2 tetrahedra.
Materials Data on Pr(PdO2)2 by Materials Project

Dataset The Materials Project

Pr(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.55 Å) Pr–O bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. O2- is bonded to two equivalent Pr4+ and two equivalent Pd2+ atoms to form a mixture of distorted edge and corner-sharing OPr2Pd2 tetrahedra.

Similar Records