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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn5SiC by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn20Si12C by Materials Project

Mn20Si12C crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent Mn+2.10+ sites. In the first Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. Both Mn–Mn bond lengths are 2.40 Å. There are a spread of Mn–Si bond distances ranging from 2.42–2.44 Å. In the second Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. Both Mn–Mn bond lengths are 2.40 Å. There are a spread of Mn–Si bond distances ranging from 2.42–2.45 Å. In the third Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. There are a spread of Mn–Si bond distances ranging from 2.39–2.41 Å. In the fourth Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. There are two shorter (2.40 Å) and four longer (2.42 Å) Mn–Si bond lengths. In the fifth Mn+2.10+ site, Mn+2.10+ is bonded to five Si+3.33- atoms to form a mixture of distorted edge and corner-sharing MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.40–2.63 Å. In the sixth Mn+2.10+ site, Mn+2.10+ is bonded in a distorted single-bond geometry to five Si+3.33- and one C2- atom. There are a spread of Mn–Si bond distances ranging from 2.40–2.67 Å. The Mn–C bond length is 2.00 Å. In the seventh Mn+2.10+ site, Mn+2.10+ is bonded to five Si+3.33- atoms to form a mixture of distorted edge and corner-sharing MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.39–2.62 Å. In the eighth Mn+2.10+ site, Mn+2.10+ is bonded in a distorted single-bond geometry to five Si+3.33- and one C2- atom. There are a spread of Mn–Si bond distances ranging from 2.40–2.66 Å. The Mn–C bond length is 2.00 Å. There are four inequivalent Si+3.33- sites. In the first Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to nine Mn+2.10+ atoms. In the second Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to nine Mn+2.10+ atoms. In the third Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to nine Mn+2.10+ atoms. In the fourth Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to nine Mn+2.10+ atoms. C2- is bonded in an octahedral geometry to six Mn+2.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5SiC by Materials Project

Mn5SiC crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first 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 2.65 Å. There are a spread of Mn–Si bond distances ranging from 2.54–2.65 Å. The Mn–C bond length is 2.00 Å. In the second Mn site, Mn is bonded in a 3-coordinate geometry to six Mn, two equivalent Si, and two C atoms. There are two shorter (2.50 Å) and two longer (2.57 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.50 Å. There are one shorter (2.52 Å) and one longer (2.71 Å) Mn–C bond lengths. In the third Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Si and two C atoms. Both Mn–Si bond lengths are 2.61 Å. There are one shorter (2.16 Å) and one longer (2.19 Å) Mn–C bond lengths. In the fourth Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Si and two C atoms. Both Mn–Si bond lengths are 2.37 Å. There are one shorter (1.99 Å) and one longer (2.01 Å) Mn–C bond lengths. In the fifth Mn site, Mn is bonded in a 2-coordinate geometry to one Mn, two equivalent Si, and two C atoms. There are one shorter (2.28 Å) and one longer (2.45 Å) Mn–Si bond lengths. Both Mn–C bond lengths are 2.02 Å. In the sixth Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three equivalent Si, and one C atom. There are one shorter (2.57 Å) and two longer (2.63 Å) Mn–Si bond lengths. The Mn–C bond length is 2.00 Å. Si is bonded to twelve Mn atoms to form a mixture of corner, edge, and face-sharing SiMn12 cuboctahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to eight Mn atoms. In the second C site, C is bonded in a 7-coordinate geometry to eight Mn atoms.

36 MATERIALS SCIENCE↗