Materials Data on Mn5Fe5(SiC)2 by Materials Project

doi:10.17188/1676210

Title: Materials Data on Mn5Fe5(SiC)2 by Materials Project

Dataset
Other Related Research

Abstract

Mn5Fe5(SiC)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted single-bond geometry to three equivalent Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.52–2.71 Å. The Mn–C bond length is 1.99 Å. In the second Mn site, Mn is bonded in a distorted single-bond geometry to three equivalent Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.56–2.66 Å. The Mn–C bond length is 2.01 Å. In the third Mn site, Mn is bonded in a 3-coordinate geometry to two equivalent Fe, two equivalent Si, and one C atom. Both Mn–Fe bond lengths are 2.49 Å. Both Mn–Si bond lengths are 2.49 Å. The Mn–C bond length is 2.42 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to one Mn, two equivalent Si, and two C atoms. There are one shorter (2.26 Å) and one longer (2.43 Å) Fe–Si bond lengths. Both Fe–C bond lengths are 1.98 Å. In the second Fe site, Fe is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1222053

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; Mn5Fe5(SiC)2; C-Fe-Mn-Si

OSTI Identifier:: 1676210

DOI:: https://doi.org/10.17188/1676210

Citation Formats


                    The Materials Project. Materials Data on Mn5Fe5(SiC)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676210.

Copy to clipboard


                    The Materials Project. Materials Data on Mn5Fe5(SiC)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676210

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Mn5Fe5(SiC)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676210.  https://www.osti.gov/servlets/purl/1676210. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1676210,

  title        = {Materials Data on Mn5Fe5(SiC)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn5Fe5(SiC)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted single-bond geometry to three equivalent Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.52–2.71 Å. The Mn–C bond length is 1.99 Å. In the second Mn site, Mn is bonded in a distorted single-bond geometry to three equivalent Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.56–2.66 Å. The Mn–C bond length is 2.01 Å. In the third Mn site, Mn is bonded in a 3-coordinate geometry to two equivalent Fe, two equivalent Si, and one C atom. Both Mn–Fe bond lengths are 2.49 Å. Both Mn–Si bond lengths are 2.49 Å. The Mn–C bond length is 2.42 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to one Mn, two equivalent Si, and two C atoms. There are one shorter (2.26 Å) and one longer (2.43 Å) Fe–Si bond lengths. Both Fe–C bond lengths are 1.98 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Si and two C atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Fe–Si bond lengths. There is one shorter (1.98 Å) and one longer (2.01 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Si and two C atoms. Both Fe–Si bond lengths are 2.58 Å. There are one shorter (2.14 Å) and one longer (2.22 Å) Fe–C bond lengths. Si is bonded to seven Mn and five Fe atoms to form a mixture of edge, corner, and face-sharing SiMn7Fe5 cuboctahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to three Mn and five Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to two equivalent Mn and five Fe atoms.},

  doi          = {10.17188/1676210},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1676210

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on U3(SiC)2 by Materials Project

Dataset The Materials Project

U3Si2C2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded in a 5-coordinate geometry to five equivalent C4- atoms. There are one shorter (2.24 Å) and four longer (2.58 Å) U–C bond lengths. In the second U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 2.94 Å. Si4- is bonded in a single-bond geometry to four equivalent U+5.33+ and one C4- atom. The Si–C bond length is 1.90 Å. C4- is bonded tomore »« less
Materials Data on Pr3(SiC)2 by Materials Project

Dataset The Materials Project

Pr3Si2C2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to six equivalent Si4- and two equivalent C+0.50- atoms. There are four shorter (3.11 Å) and two longer (3.15 Å) Pr–Si bond lengths. Both Pr–C bond lengths are 2.72 Å. In the second Pr3+ site, Pr3+ is bonded to two equivalent Si4- and four equivalent C+0.50- atoms to form distorted PrSi2C4 octahedra that share corners with four equivalent CPr4C trigonal bipyramids and edges with two equivalent PrSi2C4 octahedra. Both Pr–Simore »« less
Materials Data on Tb3(SiC)2 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on SiC by Materials Project

Dataset The Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å)more »« less
Materials Data on SiC by Materials Project

Dataset The Materials Project

SiC is Moissanite-4H structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.more »« less

Similar Records