Materials Data on Pr2NiB10 by Materials Project

doi:10.17188/1747837

Title: Materials Data on Pr2NiB10 by Materials Project

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Abstract

Pr2NiB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pr4+ is bonded in a 4-coordinate geometry to twenty B+1.20- atoms. There are a spread of Pr–B bond distances ranging from 2.91–3.02 Å. Ni4+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are six shorter (2.13 Å) and two longer (2.17 Å) Ni–B bond lengths. There are four inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Pr4+, one Ni4+, and four B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.69–1.78 Å. In the second B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Pr4+ and five B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.68–1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Pr4+, one Ni4+, and four B+1.20- atoms. Both B–B bond lengths are 1.78 Å. In the fourth B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Pr4+, one Ni4+, and four B+1.20- atoms. The B–B bond length is 1.68 Å.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1209651

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; Pr2NiB10; B-Ni-Pr

OSTI Identifier:: 1747837

DOI:: https://doi.org/10.17188/1747837

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                    The Materials Project. Materials Data on Pr2NiB10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747837.

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                    The Materials Project. Materials Data on Pr2NiB10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747837

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                    The Materials Project. 2020.  
"Materials Data on Pr2NiB10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747837.  https://www.osti.gov/servlets/purl/1747837. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1747837,

  title        = {Materials Data on Pr2NiB10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr2NiB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pr4+ is bonded in a 4-coordinate geometry to twenty B+1.20- atoms. There are a spread of Pr–B bond distances ranging from 2.91–3.02 Å. Ni4+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are six shorter (2.13 Å) and two longer (2.17 Å) Ni–B bond lengths. There are four inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Pr4+, one Ni4+, and four B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.69–1.78 Å. In the second B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Pr4+ and five B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.68–1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Pr4+, one Ni4+, and four B+1.20- atoms. Both B–B bond lengths are 1.78 Å. In the fourth B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Pr4+, one Ni4+, and four B+1.20- atoms. The B–B bond length is 1.68 Å.},

  doi          = {10.17188/1747837},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1747837

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