Materials Data on Zr2AgPdF11 by Materials Project

doi:10.17188/1190825

Title: Materials Data on Zr2AgPdF11 by Materials Project

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Abstract

Zr2PdAgF11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share a cornercorner with one AgF8 hexagonal bipyramid, corners with three equivalent PdF6 octahedra, a cornercorner with one ZrF7 pentagonal bipyramid, edges with two equivalent AgF8 hexagonal bipyramids, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Zr–F bond distances ranging from 1.98–2.19 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with six equivalent ZrF7 pentagonal bipyramids and edges with two equivalent AgF8 hexagonal bipyramids. There are two shorter (2.20 Å) and four longer (2.22 Å) Pd–F bond lengths. Ag1+ is bonded to eight F1- atoms to form AgF8 hexagonal bipyramids that share corners with two equivalent ZrF7 pentagonal bipyramids, edges with two equivalent PdF6 octahedra, and edges with four equivalent ZrF7 pentagonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.39–2.83 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Pd2+, and one Ag1+ atom.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-14651

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; Zr2AgPdF11; Ag-F-Pd-Zr

OSTI Identifier:: 1190825

DOI:: https://doi.org/10.17188/1190825

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                    The Materials Project. Materials Data on Zr2AgPdF11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190825.

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                    The Materials Project. Materials Data on Zr2AgPdF11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190825

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                    The Materials Project. 2020.  
"Materials Data on Zr2AgPdF11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190825.  https://www.osti.gov/servlets/purl/1190825. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1190825,

  title        = {Materials Data on Zr2AgPdF11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2PdAgF11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share a cornercorner with one AgF8 hexagonal bipyramid, corners with three equivalent PdF6 octahedra, a cornercorner with one ZrF7 pentagonal bipyramid, edges with two equivalent AgF8 hexagonal bipyramids, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Zr–F bond distances ranging from 1.98–2.19 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with six equivalent ZrF7 pentagonal bipyramids and edges with two equivalent AgF8 hexagonal bipyramids. There are two shorter (2.20 Å) and four longer (2.22 Å) Pd–F bond lengths. Ag1+ is bonded to eight F1- atoms to form AgF8 hexagonal bipyramids that share corners with two equivalent ZrF7 pentagonal bipyramids, edges with two equivalent PdF6 octahedra, and edges with four equivalent ZrF7 pentagonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.39–2.83 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Pd2+, and one Ag1+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Zr4+ and one Ag1+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Pd2+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Ag1+ atom.},

  doi          = {10.17188/1190825},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1190825

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