Materials Data on Mn3Cr3Si7Ni16 by Materials Project

doi:10.17188/1749074

Title: Materials Data on Mn3Cr3Si7Ni16 by Materials Project

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Abstract

Mn3Cr3Ni16Si7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr2+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are two shorter (2.80 Å) and two longer (2.83 Å) Cr–Si bond lengths. Mn2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.85 Å) and two longer (2.86 Å) Mn–Si bond lengths. There are eight inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.27 Å. In the second Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three Si4- atoms. All Ni–Si bond lengths are 2.26 Å. In the third Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.26 Å. In the fourth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three Si4- atoms. All Ni–Si bond lengths are 2.27 Å. In the fifth Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.48more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1221908

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; Mn3Cr3Si7Ni16; Cr-Mn-Ni-Si

OSTI Identifier:: 1749074

DOI:: https://doi.org/10.17188/1749074

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                    The Materials Project. Materials Data on Mn3Cr3Si7Ni16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749074.

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                    The Materials Project. Materials Data on Mn3Cr3Si7Ni16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749074

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                    The Materials Project. 2020.  
"Materials Data on Mn3Cr3Si7Ni16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749074.  https://www.osti.gov/servlets/purl/1749074. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1749074,

  title        = {Materials Data on Mn3Cr3Si7Ni16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn3Cr3Ni16Si7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr2+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are two shorter (2.80 Å) and two longer (2.83 Å) Cr–Si bond lengths. Mn2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.85 Å) and two longer (2.86 Å) Mn–Si bond lengths. There are eight inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.27 Å. In the second Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three Si4- atoms. All Ni–Si bond lengths are 2.26 Å. In the third Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.26 Å. In the fourth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three Si4- atoms. All Ni–Si bond lengths are 2.27 Å. In the fifth Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.48 Å) Ni–Si bond lengths. In the sixth Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.45 Å. In the seventh Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.43 Å) Ni–Si bond lengths. In the eighth Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.47 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight Ni1+ atoms. In the second Si4- site, Si4- is bonded to two equivalent Cr2+, two equivalent Mn2+, and eight Ni1+ atoms to form a mixture of face and corner-sharing SiMn2Cr2Ni8 cuboctahedra. In the third Si4- site, Si4- is bonded to two equivalent Cr2+, two equivalent Mn2+, and eight Ni1+ atoms to form a mixture of face and corner-sharing SiMn2Cr2Ni8 cuboctahedra.},

  doi          = {10.17188/1749074},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1749074

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