Materials Data on Ba2NdCu2HgO7 by Materials Project

doi:10.17188/1707341

Title: Materials Data on Ba2NdCu2HgO7 by Materials Project

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Abstract

Ba2NdCu2HgO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.06 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.48 Å. Cu+2.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.62 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.76 Å) Hg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Cu+2.50+, and one Hg2+ atom to form distorted OBa4CuHg octahedra that share corners with five equivalent OBa4CuHg octahedra and edges with eightmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1214587

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; Ba2NdCu2HgO7; Ba-Cu-Hg-Nd-O

OSTI Identifier:: 1707341

DOI:: https://doi.org/10.17188/1707341

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                    The Materials Project. Materials Data on Ba2NdCu2HgO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707341.

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                    The Materials Project. Materials Data on Ba2NdCu2HgO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707341

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                    The Materials Project. 2020.  
"Materials Data on Ba2NdCu2HgO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707341.  https://www.osti.gov/servlets/purl/1707341. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1707341,

  title        = {Materials Data on Ba2NdCu2HgO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2NdCu2HgO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.06 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.48 Å. Cu+2.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.62 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.76 Å) Hg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Cu+2.50+, and one Hg2+ atom to form distorted OBa4CuHg octahedra that share corners with five equivalent OBa4CuHg octahedra and edges with eight OBa2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Hg2+ atoms to form a mixture of edge and corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1707341},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1707341

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