Materials Data on Mn5SiC by Materials Project

doi:10.17188/1193121

Title: Materials Data on Mn5SiC by Materials Project

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Abstract

Mn5SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Si and two equivalent C atoms. Both Mn–Si bond lengths are 2.36 Å. Both Mn–C bond lengths are 1.99 Å. In the second Mn site, Mn is bonded in a 2-coordinate geometry to one Mn, two equivalent Si, and two equivalent C atoms. The Mn–Mn bond length is 2.53 Å. There are one shorter (2.27 Å) and one longer (2.47 Å) Mn–Si bond lengths. Both Mn–C bond lengths are 2.00 Å. In the third Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three equivalent Si, and one C atom. The Mn–Mn bond length is 2.53 Å. There are a spread of Mn–Si bond distances ranging from 2.55–2.70 Å. The Mn–C bond length is 2.00 Å. In the fourth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Si and two equivalent C atoms. Both Mn–Si bond lengths are 2.59 Å. Both Mn–C bond lengths are 2.18 Å. In the fifth Mn site, Mn is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-18468

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; Mn5SiC; C-Mn-Si

OSTI Identifier:: 1193121

DOI:: https://doi.org/10.17188/1193121

Citation Formats


                    The Materials Project. Materials Data on Mn5SiC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193121.

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                    The Materials Project. Materials Data on Mn5SiC by Materials Project.  United States.  doi:https://doi.org/10.17188/1193121

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                    The Materials Project. 2020.  
"Materials Data on Mn5SiC by Materials Project".  United States.  doi:https://doi.org/10.17188/1193121.  https://www.osti.gov/servlets/purl/1193121. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1193121,

  title        = {Materials Data on Mn5SiC by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn5SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Si and two equivalent C atoms. Both Mn–Si bond lengths are 2.36 Å. Both Mn–C bond lengths are 1.99 Å. In the second Mn site, Mn is bonded in a 2-coordinate geometry to one Mn, two equivalent Si, and two equivalent C atoms. The Mn–Mn bond length is 2.53 Å. There are one shorter (2.27 Å) and one longer (2.47 Å) Mn–Si bond lengths. Both Mn–C bond lengths are 2.00 Å. In the third Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three equivalent Si, and one C atom. The Mn–Mn bond length is 2.53 Å. There are a spread of Mn–Si bond distances ranging from 2.55–2.70 Å. The Mn–C bond length is 2.00 Å. In the fourth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Si and two equivalent C atoms. Both Mn–Si bond lengths are 2.59 Å. Both Mn–C bond lengths are 2.18 Å. In the fifth Mn site, Mn is bonded in a 2-coordinate geometry to six Mn, two equivalent Si, and two equivalent C atoms. Both Mn–Si bond lengths are 2.48 Å. Both Mn–C bond lengths are 2.69 Å. Si is bonded to twelve Mn atoms to form a mixture of distorted corner, edge, and face-sharing SiMn12 cuboctahedra. C is bonded in a 7-coordinate geometry to eight Mn atoms.},

  doi          = {10.17188/1193121},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1193121

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