Materials Data on Th2Zn17 by Materials Project

doi:10.17188/1698974

Title: Materials Data on Th2Zn17 by Materials Project

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Abstract

Th2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Th–Zn bond distances ranging from 3.18–3.49 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Th–Zn bond distances ranging from 3.14–3.43 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to one Th and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.97 Å. In the second Zn site, Zn is bonded to two equivalent Th and ten Zn atoms to form ZnTh2Zn10 cuboctahedra that share corners with twenty-two ZnTh2Zn10 cuboctahedra, edges with ten ZnTh3Zn9 cuboctahedra, and faces with eighteen ZnTh2Zn10 cuboctahedra. There are four shorter (2.62 Å) and four longer (2.67 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to two Th and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnTh2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1201279

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; Th2Zn17; Th-Zn

OSTI Identifier:: 1698974

DOI:: https://doi.org/10.17188/1698974

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                    The Materials Project. Materials Data on Th2Zn17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1698974.

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                    The Materials Project. Materials Data on Th2Zn17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1698974

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                    The Materials Project. 2020.  
"Materials Data on Th2Zn17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1698974.  https://www.osti.gov/servlets/purl/1698974. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1698974,

  title        = {Materials Data on Th2Zn17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Th2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Th–Zn bond distances ranging from 3.18–3.49 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Th–Zn bond distances ranging from 3.14–3.43 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to one Th and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.97 Å. In the second Zn site, Zn is bonded to two equivalent Th and ten Zn atoms to form ZnTh2Zn10 cuboctahedra that share corners with twenty-two ZnTh2Zn10 cuboctahedra, edges with ten ZnTh3Zn9 cuboctahedra, and faces with eighteen ZnTh2Zn10 cuboctahedra. There are four shorter (2.62 Å) and four longer (2.67 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to two Th and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnTh2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.76 Å. In the fourth Zn site, Zn is bonded to three Th and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnTh3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.56 Å.},

  doi          = {10.17188/1698974},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1698974

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