Materials Data on Pr2BC by Materials Project

doi:10.17188/1757892

Title: Materials Data on Pr2BC by Materials Project

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Abstract

Pr2BC crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Pr2BC sheet oriented in the (2, 0, -1) direction. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 3-coordinate geometry to three equivalent C3- atoms. There are one shorter (2.48 Å) and two longer (2.60 Å) Pr–C bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to four equivalent B3- and two equivalent C3- atoms. There are two shorter (2.74 Å) and two longer (2.94 Å) Pr–B bond lengths. Both Pr–C bond lengths are 2.63 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pr3+ and one C3- atom. The B–C bond length is 1.50 Å. C3- is bonded to five Pr3+ and one B3- atom to form distorted edge-sharing CPr5B octahedra.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1078268

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; Pr2BC; B-C-Pr

OSTI Identifier:: 1757892

DOI:: https://doi.org/10.17188/1757892

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                    The Materials Project. Materials Data on Pr2BC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757892.

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                    The Materials Project. Materials Data on Pr2BC by Materials Project.  United States.  doi:https://doi.org/10.17188/1757892

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                    The Materials Project. 2020.  
"Materials Data on Pr2BC by Materials Project".  United States.  doi:https://doi.org/10.17188/1757892.  https://www.osti.gov/servlets/purl/1757892. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757892,

  title        = {Materials Data on Pr2BC by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr2BC crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Pr2BC sheet oriented in the (2, 0, -1) direction. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 3-coordinate geometry to three equivalent C3- atoms. There are one shorter (2.48 Å) and two longer (2.60 Å) Pr–C bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to four equivalent B3- and two equivalent C3- atoms. There are two shorter (2.74 Å) and two longer (2.94 Å) Pr–B bond lengths. Both Pr–C bond lengths are 2.63 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pr3+ and one C3- atom. The B–C bond length is 1.50 Å. C3- is bonded to five Pr3+ and one B3- atom to form distorted edge-sharing CPr5B octahedra.},

  doi          = {10.17188/1757892},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1757892

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