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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnFe2Si by Materials Project

Fe2MnSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Si atoms. All Mn–Fe bond lengths are 2.42 Å. All Mn–Si bond lengths are 2.80 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Si atoms. All Fe–Si bond lengths are 2.42 Å. Si is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Fe3Si2 by Materials Project

Mn3Fe3Si2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to four Fe and four Si atoms. There are three shorter (2.43 Å) and one longer (2.44 Å) Mn–Fe bond lengths. All Mn–Si bond lengths are 2.43 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven Fe and four Si atoms. There are four shorter (2.43 Å) and three longer (2.81 Å) Mn–Fe bond lengths. All Mn–Si bond lengths are 2.43 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven Fe and four Si atoms. There are four shorter (2.43 Å) and three longer (2.81 Å) Mn–Fe bond lengths. There are three shorter (2.43 Å) and one longer (2.44 Å) Mn–Si bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to five Mn and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to seven Mn and one Fe atom. The Fe–Fe bond length is 2.43 Å. In the third Fe site, Fe is bonded in a 8-coordinate geometry to six Mn, four Fe, and four Si atoms. All Fe–Si bond lengths are 2.43 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Fe atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to seven Mn and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe3Si8 by Materials Project

MnFe3Si8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn2+ is bonded in a body-centered cubic geometry to eight equivalent Si1- atoms. All Mn–Si bond lengths are 2.37 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight Si1- atoms. There are four shorter (2.37 Å) and four longer (2.39 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight equivalent Si1- atoms. All Fe–Si bond lengths are 2.38 Å. There are four inequivalent Si1- sites. In the first Si1- site, Si1- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si1- atom. The Si–Si bond length is 2.35 Å. In the second Si1- site, Si1- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si1- atom. The Si–Si bond length is 2.34 Å. In the third Si1- site, Si1- is bonded in a 5-coordinate geometry to four equivalent Fe2+ and one Si1- atom. In the fourth Si1- site, Si1- is bonded in a 5-coordinate geometry to four equivalent Mn2+ and one Si1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Fe5Si6 by Materials Project

Mn5Fe5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with three equivalent FeSi5 trigonal bipyramids, corners with five equivalent MnSi5 trigonal bipyramids, and edges with six MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.40–2.61 Å. In the second Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with eight MnSi5 trigonal bipyramids, edges with two equivalent FeSi5 trigonal bipyramids, and edges with four equivalent MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.37–2.60 Å. In the third Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with eight MnSi5 trigonal bipyramids, edges with two equivalent FeSi5 trigonal bipyramids, and edges with four equivalent MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.39–2.61 Å. There are two inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.37–2.40 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to five Si4- atoms to form distorted FeSi5 trigonal bipyramids that share corners with two equivalent FeSi5 trigonal bipyramids, corners with six equivalent MnSi5 trigonal bipyramids, and edges with six MnSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.57 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four Mn2+ and five Fe+2.80+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four Mn2+ and five Fe+2.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to three Mn2+ and six Fe+2.80+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Mn2+ and four equivalent Fe+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Fe5Si6 by Materials Project

Mn5Fe5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with two equivalent MnSi5 trigonal bipyramids, corners with six equivalent FeSi5 trigonal bipyramids, and edges with six FeSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.40–2.57 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to two equivalent Mn2+ and six Si4- atoms. Both Mn–Mn bond lengths are 2.32 Å. There are a spread of Mn–Si bond distances ranging from 2.37–2.40 Å. There are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to five Si4- atoms to form distorted FeSi5 trigonal bipyramids that share corners with eight FeSi5 trigonal bipyramids, edges with two equivalent MnSi5 trigonal bipyramids, and edges with four equivalent FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.54 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to five Si4- atoms to form distorted FeSi5 trigonal bipyramids that share corners with eight FeSi5 trigonal bipyramids, edges with two equivalent MnSi5 trigonal bipyramids, and edges with four equivalent FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.33–2.52 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to five Si4- atoms to form distorted FeSi5 trigonal bipyramids that share corners with three equivalent MnSi5 trigonal bipyramids, corners with five equivalent FeSi5 trigonal bipyramids, and edges with six FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.52 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Mn2+ and five Fe+2.80+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Mn2+ and three Fe+2.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Mn2+ and four Fe+2.80+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Mn2+ and four Fe+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeSi2 by Materials Project

MnFeSi2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mn is bonded in a 7-coordinate geometry to four equivalent Fe and seven Si atoms. There are a spread of Mn–Fe bond distances ranging from 2.74–2.77 Å. There are a spread of Mn–Si bond distances ranging from 2.29–2.52 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Mn, two equivalent Fe, and seven Si atoms. Both Fe–Fe bond lengths are 2.77 Å. There are a spread of Fe–Si bond distances ranging from 2.27–2.51 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four equivalent Mn and three equivalent Fe atoms. In the second Si site, Si is bonded in a 5-coordinate geometry to three equivalent Mn and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe4Si3 by Materials Project

MnFe4Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mn2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.37–2.59 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 8-coordinate geometry to two equivalent Fe+2.50+ and six Si4- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Fe–Fe bond lengths. There are a spread of Fe–Si bond distances ranging from 2.36–2.39 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.57 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.58 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.58 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Fe+2.50+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Fe+2.50+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Fe+2.50+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeSi4 by Materials Project

MnFeSi4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Si atoms. All Mn–Si bond lengths are 2.38 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Si atoms. All Fe–Si bond lengths are 2.38 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to four equivalent Mn and one Si atom. The Si–Si bond length is 2.35 Å. In the second Si site, Si is bonded in a 5-coordinate geometry to four equivalent Fe and one Si atom.

36 MATERIALS SCIENCE↗