Materials Data on Zr3Sb7Pd by Materials Project

doi:10.17188/1722189

Title: Materials Data on Zr3Sb7Pd by Materials Project

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Abstract

Zr3PdSb7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 3.01–3.20 Å. In the second Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.44 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 3.00–3.22 Å. Pd2+ is bonded to six Sb2- atoms to form distorted edge-sharing PdSb6 octahedra. There are a spread of Pd–Sb bond distances ranging from 2.68–2.83 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three Zr4+ and one Pd2+ atom. In the third Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three Zr4+ and two equivalent Pd2+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 5-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1195256

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; Zr3Sb7Pd; Pd-Sb-Zr

OSTI Identifier:: 1722189

DOI:: https://doi.org/10.17188/1722189

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                    The Materials Project. Materials Data on Zr3Sb7Pd by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722189.

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                    The Materials Project. Materials Data on Zr3Sb7Pd by Materials Project.  United States.  doi:https://doi.org/10.17188/1722189

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                    The Materials Project. 2020.  
"Materials Data on Zr3Sb7Pd by Materials Project".  United States.  doi:https://doi.org/10.17188/1722189.  https://www.osti.gov/servlets/purl/1722189. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1722189,

  title        = {Materials Data on Zr3Sb7Pd by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr3PdSb7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 3.01–3.20 Å. In the second Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.44 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 3.00–3.22 Å. Pd2+ is bonded to six Sb2- atoms to form distorted edge-sharing PdSb6 octahedra. There are a spread of Pd–Sb bond distances ranging from 2.68–2.83 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three Zr4+ and one Pd2+ atom. In the third Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three Zr4+ and two equivalent Pd2+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three equivalent Zr4+ and two equivalent Pd2+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the sixth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to four Zr4+ and one Pd2+ atom. In the seventh Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.},

  doi          = {10.17188/1722189},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1722189

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