Materials Data on PrNiB4 by Materials Project

doi:10.17188/1309222

Title: Materials Data on PrNiB4 by Materials Project

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Abstract

PrNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Pr–B bond distances ranging from 2.85–2.93 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.86 Å) and eight longer (2.91 Å) Pr–B bond lengths. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.12 Å) and four longer (2.24 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Pr3+, one Ni3+, and four B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.78 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Pr3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.74 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-861608

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; PrNiB4; B-Ni-Pr

OSTI Identifier:: 1309222

DOI:: https://doi.org/10.17188/1309222

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                    The Materials Project. Materials Data on PrNiB4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1309222.

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                    The Materials Project. Materials Data on PrNiB4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1309222

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                    The Materials Project. 2020.  
"Materials Data on PrNiB4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1309222.  https://www.osti.gov/servlets/purl/1309222. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1309222,

  title        = {Materials Data on PrNiB4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Pr–B bond distances ranging from 2.85–2.93 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.86 Å) and eight longer (2.91 Å) Pr–B bond lengths. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.12 Å) and four longer (2.24 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Pr3+, one Ni3+, and four B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.78 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Pr3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.74 Å.},

  doi          = {10.17188/1309222},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1309222

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