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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn3Fe9C4 by Materials Project

(Fe2MnC)2MnFe5C2 is Cementite-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe2MnC sheet oriented in the (0, 0, 1) direction and one MnFe5C2 sheet oriented in the (0, 0, 1) direction. In the Fe2MnC sheet, there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to two C atoms. There is one shorter (1.98 Å) and one longer (2.00 Å) Mn–C bond length. In the second Mn site, Mn is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (1.99 Å) and one longer (2.02 Å) Mn–C bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to two C atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a distorted water-like geometry to two C atoms. Both Fe–C bond lengths are 1.97 Å. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.96 Å) and one longer (2.00 Å) Fe–C bond length. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.96 Å) and one longer (2.00 Å) Fe–C bond length. There are two inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to two Mn and four Fe atoms. In the second C site, C is bonded in a 6-coordinate geometry to two Mn and four Fe atoms. In the MnFe5C2 sheet, Mn is bonded in a distorted water-like geometry to two C atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Mn–C bond length. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to two C atoms. There is one shorter (1.97 Å) and one longer (1.99 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Fe–C bond lengths. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.96 Å) and one longer (1.99 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.00 Å) Fe–C bond length. There are two inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to one Mn and five Fe atoms. In the second C site, C is bonded in a 6-coordinate geometry to one Mn and five Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Fe5C4 by Materials Project

Mn5Fe5C4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Mn–C bond distances ranging from 1.97–2.27 Å. In the second Mn site, Mn is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Mn–C bond distances ranging from 1.98–2.25 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to three C atoms. There are two shorter (1.98 Å) and one longer (2.25 Å) Mn–C bond lengths. In the fourth Mn site, Mn is bonded to four C atoms to form distorted edge-sharing MnC4 tetrahedra. There are a spread of Mn–C bond distances ranging from 2.00–2.03 Å. In the fifth Mn site, Mn is bonded to four C atoms to form distorted edge-sharing MnC4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.03 Å) Mn–C bond lengths. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.96 Å) and one longer (2.01 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.96 Å) and one longer (2.02 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.96 Å) and one longer (2.02 Å) Fe–C bond length. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.96–2.29 Å. There are four inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to four Mn and three Fe atoms. In the second C site, C is bonded in a 6-coordinate geometry to four Mn and three Fe atoms. In the third C site, C is bonded in a 7-coordinate geometry to five Mn and two Fe atoms. In the fourth C site, C is bonded in a 7-coordinate geometry to four Mn and three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4FeC2 by Materials Project

Mn4FeC2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Mn–C bond distances ranging from 1.97–2.20 Å. In the second Mn site, Mn is bonded to four C atoms to form distorted edge-sharing MnC4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.04 Å) Mn–C bond lengths. In the third Mn site, Mn is bonded to four C atoms to form distorted edge-sharing MnC4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.04 Å) Mn–C bond lengths. In the fourth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) Mn–C bond length. In the fifth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.98 Å) and one longer (2.01 Å) Mn–C bond length. Fe is bonded in a 2-coordinate geometry to three C atoms. There are two shorter (1.95 Å) and one longer (2.24 Å) Fe–C bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to five Mn and two equivalent Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to six Mn and one Fe atom.

36 MATERIALS SCIENCE↗