Materials Data on Pr2Mn17C2 by Materials Project

doi:10.17188/1748801

Title: Materials Data on Pr2Mn17C2 by Materials Project

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Abstract

Pr2Mn17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded in a distorted bent 120 degrees geometry to eight Mn and two equivalent C atoms. There are a spread of Pr–Mn bond distances ranging from 3.00–3.42 Å. Both Pr–C bond lengths are 2.57 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Pr and ten Mn atoms to form distorted MnPr2Mn10 cuboctahedra that share corners with four MnPr2Mn10 cuboctahedra, corners with four equivalent CPr2Mn4 octahedra, edges with three MnPr2Mn10 cuboctahedra, edges with two equivalent CPr2Mn4 octahedra, and faces with three MnPr2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Mn–Mn bond distances ranging from 2.40–2.75 Å. In the second Mn site, Mn is bonded in a single-bond geometry to six Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.42–2.71 Å. The Mn–C bond length is 1.90 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn atoms. There are four shorter (2.43 Å) and two longer (2.65 Å) Mn–Mn bond lengths. In the fourth Mn site, Mnmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jun 04 00:00:00 EDT 2020

Other Number(s):: mp-1220018

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; Pr2Mn17C2; C-Mn-Pr

OSTI Identifier:: 1748801

DOI:: https://doi.org/10.17188/1748801

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                    The Materials Project. Materials Data on Pr2Mn17C2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748801.

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                    The Materials Project. Materials Data on Pr2Mn17C2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748801

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                    The Materials Project. 2020.  
"Materials Data on Pr2Mn17C2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748801.  https://www.osti.gov/servlets/purl/1748801. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1748801,

  title        = {Materials Data on Pr2Mn17C2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr2Mn17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded in a distorted bent 120 degrees geometry to eight Mn and two equivalent C atoms. There are a spread of Pr–Mn bond distances ranging from 3.00–3.42 Å. Both Pr–C bond lengths are 2.57 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Pr and ten Mn atoms to form distorted MnPr2Mn10 cuboctahedra that share corners with four MnPr2Mn10 cuboctahedra, corners with four equivalent CPr2Mn4 octahedra, edges with three MnPr2Mn10 cuboctahedra, edges with two equivalent CPr2Mn4 octahedra, and faces with three MnPr2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Mn–Mn bond distances ranging from 2.40–2.75 Å. In the second Mn site, Mn is bonded in a single-bond geometry to six Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.42–2.71 Å. The Mn–C bond length is 1.90 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn atoms. There are four shorter (2.43 Å) and two longer (2.65 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to two equivalent Pr and ten Mn atoms to form distorted MnPr2Mn10 cuboctahedra that share corners with four MnPr2Mn10 cuboctahedra, corners with two equivalent CPr2Mn4 octahedra, edges with two equivalent MnPr2Mn10 cuboctahedra, faces with four MnPr2Mn10 cuboctahedra, and faces with two equivalent CPr2Mn4 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–Mn bond distances ranging from 2.42–2.67 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are one shorter (2.58 Å) and one longer (2.71 Å) Mn–Mn bond lengths. The Mn–C bond length is 1.91 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Pr and nine Mn atoms. The Mn–Mn bond length is 2.61 Å. In the seventh Mn site, Mn is bonded in a 1-coordinate geometry to one Pr and thirteen Mn atoms. The Mn–Mn bond length is 2.33 Å. C is bonded to two equivalent Pr and four Mn atoms to form CPr2Mn4 octahedra that share corners with six MnPr2Mn10 cuboctahedra, corners with two equivalent CPr2Mn4 octahedra, edges with two equivalent MnPr2Mn10 cuboctahedra, and faces with two equivalent MnPr2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 64°.},

  doi          = {10.17188/1748801},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 04 00:00:00 EDT 2020},

  month        = {Thu Jun 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1748801

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