Materials Data on Pr12(MnC3)5 by Materials Project

doi:10.17188/1730624

Title: Materials Data on Pr12(MnC3)5 by Materials Project

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Abstract

Pr12(MnC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four C+3.07- atoms. There are two shorter (2.68 Å) and two longer (2.69 Å) Pr–C bond lengths. In the second Pr3+ site, Pr3+ is bonded in a distorted hexagonal planar geometry to six C+3.07- atoms. There are a spread of Pr–C bond distances ranging from 2.55–2.87 Å. In the third Pr3+ site, Pr3+ is bonded to eight C+3.07- atoms to form a mixture of distorted edge and corner-sharing PrC8 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.69–2.90 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three C+3.07- atoms. There is one shorter (1.80 Å) and two longer (1.90 Å) Mn–C bond length. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+3.07- atoms. All Mn–C bond lengths are 1.79 Å. There are four inequivalent C+3.07- sites. In the first C+3.07- site, C+3.07- is bonded in a 4-coordinate geometry to four Pr3+, one Mn2+,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1209974

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; Pr12(MnC3)5; C-Mn-Pr

OSTI Identifier:: 1730624

DOI:: https://doi.org/10.17188/1730624

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                    The Materials Project. Materials Data on Pr12(MnC3)5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1730624.

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                    The Materials Project. Materials Data on Pr12(MnC3)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730624

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                    The Materials Project. 2020.  
"Materials Data on Pr12(MnC3)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730624.  https://www.osti.gov/servlets/purl/1730624. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1730624,

  title        = {Materials Data on Pr12(MnC3)5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr12(MnC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four C+3.07- atoms. There are two shorter (2.68 Å) and two longer (2.69 Å) Pr–C bond lengths. In the second Pr3+ site, Pr3+ is bonded in a distorted hexagonal planar geometry to six C+3.07- atoms. There are a spread of Pr–C bond distances ranging from 2.55–2.87 Å. In the third Pr3+ site, Pr3+ is bonded to eight C+3.07- atoms to form a mixture of distorted edge and corner-sharing PrC8 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.69–2.90 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three C+3.07- atoms. There is one shorter (1.80 Å) and two longer (1.90 Å) Mn–C bond length. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+3.07- atoms. All Mn–C bond lengths are 1.79 Å. There are four inequivalent C+3.07- sites. In the first C+3.07- site, C+3.07- is bonded in a 4-coordinate geometry to four Pr3+, one Mn2+, and one C+3.07- atom. The C–C bond length is 1.35 Å. In the second C+3.07- site, C+3.07- is bonded to four Pr3+ and two equivalent Mn2+ atoms to form distorted CPr4Mn2 octahedra that share corners with four equivalent CPr4Mn2 octahedra and edges with four equivalent CPr5Mn octahedra. The corner-sharing octahedra tilt angles range from 8–39°. In the third C+3.07- site, C+3.07- is bonded in a 7-coordinate geometry to six Pr3+ and one C+3.07- atom. In the fourth C+3.07- site, C+3.07- is bonded to five Pr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing CPr5Mn octahedra. The corner-sharing octahedra tilt angles range from 11–37°.},

  doi          = {10.17188/1730624},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1730624

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