Materials Data on Pr3Zn22 by Materials Project

doi:10.17188/1738499

Title: Materials Data on Pr3Zn22 by Materials Project

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Abstract

Pr3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.13–3.67 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.15–3.47 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Pr and ten Zn atoms to form distorted ZnPr2Zn10 cuboctahedra that share corners with fifteen ZnPr2Zn10 cuboctahedra, edges with four ZnPr3Zn9 cuboctahedra, and faces with twenty ZnPr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–2.91 Å. In the second Zn site, Zn is bonded to three Pr and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnPr3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.78 Å. In the third Zn site, Zn is bonded to two Pr and ten Zn atoms to form distorted ZnPr2Zn10 cuboctahedra that share corners with nineteen ZnPr2Zn10 cuboctahedra, edges with two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1200700

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; Pr3Zn22; Pr-Zn

OSTI Identifier:: 1738499

DOI:: https://doi.org/10.17188/1738499

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                    The Materials Project. Materials Data on Pr3Zn22 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738499.

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                    The Materials Project. Materials Data on Pr3Zn22 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738499

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                    The Materials Project. 2020.  
"Materials Data on Pr3Zn22 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738499.  https://www.osti.gov/servlets/purl/1738499. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1738499,

  title        = {Materials Data on Pr3Zn22 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.13–3.67 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.15–3.47 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Pr and ten Zn atoms to form distorted ZnPr2Zn10 cuboctahedra that share corners with fifteen ZnPr2Zn10 cuboctahedra, edges with four ZnPr3Zn9 cuboctahedra, and faces with twenty ZnPr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–2.91 Å. In the second Zn site, Zn is bonded to three Pr and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnPr3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.78 Å. In the third Zn site, Zn is bonded to two Pr and ten Zn atoms to form distorted ZnPr2Zn10 cuboctahedra that share corners with nineteen ZnPr2Zn10 cuboctahedra, edges with two equivalent ZnPr3Zn9 cuboctahedra, and faces with twenty ZnPr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.69 Å. In the fourth Zn site, Zn is bonded to two equivalent Pr and ten Zn atoms to form ZnPr2Zn10 cuboctahedra that share corners with eighteen ZnPr2Zn10 cuboctahedra, edges with eight ZnPr3Zn9 cuboctahedra, and faces with eighteen ZnPr2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Pr and nine Zn atoms. Both Zn–Zn bond lengths are 2.88 Å.},

  doi          = {10.17188/1738499},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1738499

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