Materials Data on Tm2Mn17C3 by Materials Project

doi:10.17188/1730665

Title: Materials Data on Tm2Mn17C3 by Materials Project

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Abstract

Tm2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Tm–Mn bond lengths. All Tm–C bond lengths are 2.50 Å. In the second Tm site, Tm is bonded in a trigonal planar geometry to three equivalent C atoms. All Tm–C bond lengths are 2.42 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Tm and ten Mn atoms to form distorted MnTm2Mn10 cuboctahedra that share corners with four equivalent MnTm2Mn10 cuboctahedra, corners with two equivalent CTm2Mn4 octahedra, faces with six equivalent MnTm2Mn10 cuboctahedra, and faces with four equivalent CTm2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–Mn bond distances ranging from 2.44–2.63 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.65 Å. The Mn–C bond length is 1.89 Å. In the third Mn site, Mn is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1208144

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; Tm2Mn17C3; C-Mn-Tm

OSTI Identifier:: 1730665

DOI:: https://doi.org/10.17188/1730665

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                    The Materials Project. Materials Data on Tm2Mn17C3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1730665.

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                    The Materials Project. Materials Data on Tm2Mn17C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730665

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                    The Materials Project. 2020.  
"Materials Data on Tm2Mn17C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730665.  https://www.osti.gov/servlets/purl/1730665. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1730665,

  title        = {Materials Data on Tm2Mn17C3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Tm–Mn bond lengths. All Tm–C bond lengths are 2.50 Å. In the second Tm site, Tm is bonded in a trigonal planar geometry to three equivalent C atoms. All Tm–C bond lengths are 2.42 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Tm and ten Mn atoms to form distorted MnTm2Mn10 cuboctahedra that share corners with four equivalent MnTm2Mn10 cuboctahedra, corners with two equivalent CTm2Mn4 octahedra, faces with six equivalent MnTm2Mn10 cuboctahedra, and faces with four equivalent CTm2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–Mn bond distances ranging from 2.44–2.63 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.65 Å. The Mn–C bond length is 1.89 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Tm and thirteen Mn atoms. There are one shorter (2.34 Å) and three longer (2.64 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.90 Å. C is bonded to two Tm and four Mn atoms to form CTm2Mn4 octahedra that share corners with two equivalent MnTm2Mn10 cuboctahedra, corners with four equivalent CTm2Mn4 octahedra, and faces with four equivalent MnTm2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.},

  doi          = {10.17188/1730665},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1730665

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