Materials Data on Pr by Materials Project

doi:10.17188/1316358

Title: Materials Data on Pr by Materials Project

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Abstract

Pr is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Pr atoms to form PrPr12 cuboctahedra that share corners with eighteen PrPr16 cuboctahedra, edges with eighteen PrPr12 cuboctahedra, and faces with twenty PrPr12 cuboctahedra. There are six shorter (3.70 Å) and six longer (3.74 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to twelve Pr atoms to form a mixture of face, edge, and corner-sharing PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.70–3.74 Å. In the third Pr site, Pr is bonded to twelve Pr atoms to form a mixture of face, edge, and corner-sharing PrPr12 cuboctahedra. All Pr–Pr bond lengths are 3.74 Å. In the fourth Pr site, Pr is bonded to twelve Pr atoms to form PrPr12 cuboctahedra that share corners with fifteen PrPr16 cuboctahedra, edges with twenty-one PrPr16 cuboctahedra, and faces with nineteen PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.70–3.74 Å. In the fifth Pr site, Pr is bonded to twelve Pr atoms to form a mixture of face,more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-981544

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; Pr; Pr

OSTI Identifier:: 1316358

DOI:: https://doi.org/10.17188/1316358

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                    The Materials Project. Materials Data on Pr by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316358.

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                    The Materials Project. Materials Data on Pr by Materials Project.  United States.  doi:https://doi.org/10.17188/1316358

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                    The Materials Project. 2020.  
"Materials Data on Pr by Materials Project".  United States.  doi:https://doi.org/10.17188/1316358.  https://www.osti.gov/servlets/purl/1316358. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1316358,

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

  author       = {The Materials Project},

  abstractNote = {Pr is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Pr atoms to form PrPr12 cuboctahedra that share corners with eighteen PrPr16 cuboctahedra, edges with eighteen PrPr12 cuboctahedra, and faces with twenty PrPr12 cuboctahedra. There are six shorter (3.70 Å) and six longer (3.74 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to twelve Pr atoms to form a mixture of face, edge, and corner-sharing PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.70–3.74 Å. In the third Pr site, Pr is bonded to twelve Pr atoms to form a mixture of face, edge, and corner-sharing PrPr12 cuboctahedra. All Pr–Pr bond lengths are 3.74 Å. In the fourth Pr site, Pr is bonded to twelve Pr atoms to form PrPr12 cuboctahedra that share corners with fifteen PrPr16 cuboctahedra, edges with twenty-one PrPr16 cuboctahedra, and faces with nineteen PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.70–3.74 Å. In the fifth Pr site, Pr is bonded to twelve Pr atoms to form a mixture of face, edge, and corner-sharing PrPr12 cuboctahedra. There are three shorter (3.70 Å) and six longer (3.74 Å) Pr–Pr bond lengths. In the sixth Pr site, Pr is bonded to twelve Pr atoms to form PrPr12 cuboctahedra that share corners with twenty PrPr16 cuboctahedra, edges with nineteen PrPr12 cuboctahedra, and faces with twenty-two PrPr12 cuboctahedra. There are three shorter (3.73 Å) and six longer (3.74 Å) Pr–Pr bond lengths. In the seventh Pr site, Pr is bonded to sixteen Pr atoms to form PrPr16 cuboctahedra that share corners with twenty-five PrPr12 cuboctahedra, edges with twenty-one PrPr16 cuboctahedra, and faces with thirty-five PrPr16 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.74–7.49 Å.},

  doi          = {10.17188/1316358},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316358

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