Materials Data on PrNi5Sn by Materials Project

doi:10.17188/1696027

Title: Materials Data on PrNi5Sn by Materials Project

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Abstract

PrNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni and two Sn atoms. There are six shorter (2.85 Å) and twelve longer (3.21 Å) Pr–Ni bond lengths. Both Pr–Sn bond lengths are 3.21 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (2.97 Å) and six longer (3.21 Å) Pr–Ni bond lengths. All Pr–Sn bond lengths are 3.33 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Pr, seven Ni, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing NiPr3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.50 Å. Both Ni–Sn bond lengths are 2.72 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Pr, three equivalent Ni, and four Sn atoms. There are one shorter (2.59 Å) and three longer (2.98 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1193428

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; PrNi5Sn; Ni-Pr-Sn

OSTI Identifier:: 1696027

DOI:: https://doi.org/10.17188/1696027

Citation Formats


                    The Materials Project. Materials Data on PrNi5Sn by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1696027.

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                    The Materials Project. Materials Data on PrNi5Sn by Materials Project.  United States.  doi:https://doi.org/10.17188/1696027

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                    The Materials Project. 2020.  
"Materials Data on PrNi5Sn by Materials Project".  United States.  doi:https://doi.org/10.17188/1696027.  https://www.osti.gov/servlets/purl/1696027. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1696027,

  title        = {Materials Data on PrNi5Sn by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni and two Sn atoms. There are six shorter (2.85 Å) and twelve longer (3.21 Å) Pr–Ni bond lengths. Both Pr–Sn bond lengths are 3.21 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (2.97 Å) and six longer (3.21 Å) Pr–Ni bond lengths. All Pr–Sn bond lengths are 3.33 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Pr, seven Ni, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing NiPr3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.50 Å. Both Ni–Sn bond lengths are 2.72 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Pr, three equivalent Ni, and four Sn atoms. There are one shorter (2.59 Å) and three longer (2.98 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. All Ni–Ni bond lengths are 2.85 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. There are one shorter (2.59 Å) and three longer (2.98 Å) Sn–Ni bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. There are one shorter (3.21 Å) and three longer (3.33 Å) Sn–Pr bond lengths. All Sn–Ni bond lengths are 2.72 Å. In the third Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. All Sn–Pr bond lengths are 3.33 Å. All Sn–Ni bond lengths are 2.72 Å.},

  doi          = {10.17188/1696027},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1696027

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