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DOE OSTI2020

Materials Data on Mn(CO)5 by Materials Project

Mn(CO)5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Mn(CO)5 clusters. Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2SnC9ClO9 by Materials Project

Mn(CO)5Mn(CO)4SnCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tin chloride (sncl) molecules, four Mn(CO)4 clusters, and four Mn(CO)5 clusters. In each Mn(CO)4 cluster, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+1.44+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.87 Å. There are four inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C+1.44+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.88 Å. There are five inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2SnC9BrO9 by Materials Project

Mn(CO)4Mn(CO)5SnBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bromostannane molecules, four Mn(CO)4 clusters, and four Mn(CO)5 clusters. In each Mn(CO)4 cluster, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+1.44+ atoms. There are a spread of Mn–C bond distances ranging from 1.79–1.87 Å. There are four inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C+1.44+ atoms. There are a spread of Mn–C bond distances ranging from 1.84–1.88 Å. There are five inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2PH9(C4O3)3 by Materials Project

Mn(CO)4Mn(CO)5P(CH3)3 is Potassium thiocyanate-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylphosphine molecules, four Mn(CO)4 clusters, and four Mn(CO)5 clusters. In each Mn(CO)4 cluster, Mn2+ is bonded in a rectangular see-saw-like geometry to four C atoms. There are a spread of Mn–C bond distances ranging from 1.83–1.85 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C atoms. There is one shorter (1.80 Å) and four longer (1.85 Å) Mn–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Bi(CO)15 by Materials Project

(Mn(CO)5)3Bi is Ammonia-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bismuth molecules and twelve Mn(CO)5 clusters. In four of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.40+ atoms. There is one shorter (1.81 Å) and four longer (1.85 Å) Mn–C bond length. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In four of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.40+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.85 Å. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In four of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.40+ atoms. There are a spread of Mn–C bond distances ranging from 1.80–1.85 Å. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InC10ClO10 by Materials Project

(Mn(CO)5)2InCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one chloroindium molecule and four Mn(CO)5 clusters. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.87 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Fe(CO)14 by Materials Project

(Mn(CO)5)2Fe(CO)4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four Fe(CO)4 clusters and eight Mn(CO)5 clusters. In two of the Fe(CO)4 clusters, Fe2+ is bonded in a square co-planar geometry to four C+1.57+ atoms. There is two shorter (1.82 Å) and two longer (1.83 Å) Fe–C bond length. There are two inequivalent C+1.57+ sites. In the first C+1.57+ site, C+1.57+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.57+ site, C+1.57+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.57+ atom. In two of the Fe(CO)4 clusters, Fe2+ is bonded in a square co-planar geometry to four equivalent C+1.57+ atoms. There is two shorter (1.82 Å) and two longer (1.83 Å) Fe–C bond length. C+1.57+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.57+ atom. The O–C bond length is 1.16 Å. In four of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.57+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.87 Å. There are three inequivalent C+1.57+ sites. In the first C+1.57+ site, C+1.57+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.57+ site, C+1.57+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.57+ site, C+1.57+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.57+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.57+ atom. In four of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.57+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.87 Å. There are three inequivalent C+1.57+ sites. In the first C+1.57+ site, C+1.57+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.57+ site, C+1.57+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.57+ site, C+1.57+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.57+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.57+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InC10BrO10 by Materials Project

(Mn(CO)5)2InBr crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InBr cluster and four Mn(CO)5 clusters. In the InBr cluster, In1+ is bonded in an L-shaped geometry to two equivalent Br1- atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) In–Br bond lengths. Br1- is bonded in a distorted water-like geometry to two equivalent In1+ atoms. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.87 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InC10IO10 by Materials Project

(Mn(CO)5)2InI crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InI cluster and four Mn(CO)5 clusters. In the InI cluster, In1+ is bonded in an L-shaped geometry to two equivalent I1- atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) In–I bond lengths. I1- is bonded in a 2-coordinate geometry to two equivalent In1+ atoms. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There is one shorter (1.82 Å) and four longer (1.86 Å) Mn–C bond length. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.87 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnRe(CO)10 by Materials Project

ReMn(CO)5(CO)5 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four rhenium molecules, and four Mn(CO)5 clusters. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C+1.40+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.87 Å. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hybrid magnon-phonon localization enhances function near ferroic glassy states

Ferroic materials on the verge of forming ferroic glasses exhibit heightened functionality that is often attributed to competing long- and short-range correlations. However, the physics underlying these enhancements is not well understood. The Ni 45 Co 5 Mn 36.6 In 13.4 Heusler alloy is on the edge of forming both spin and strain glasses and exhibits magnetic field–induced shape memory and large magnetocaloric effects, making it a candidate for multicaloric cooling applications. We show using neutron scattering that localized magnon-phonon hybrid modes, which are inherently spread across reciprocal space, act as a bridge between phonons and magnons and result in substantial magnetic field–induced shifts in the phonons, triple the caloric response, and alter phase stability. We attribute these modes to the localization of phonons and magnons by antiphase boundaries coupled to magnetic domains. Because the interplay between short- and long-range correlations is common near ferroic glassy states, our work provides general insights on how glassiness enhances function.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Large magnetocaloric effect in rapidly quenched Mn 50- x Co x Ni 40 In 10 nanomaterials

The effect of Co addition on magnetic hysteresis, martensitic transformation temperature, and magnetic entropy change of rapidly-quenched Mn 50- x Co x Ni 40 In 10 alloy nanomaterials has been investigated. The melt-spun Mn 50 Ni 40 In 10 sample exhibits a small magnetic hysteresis which is further reduced by Co doping as measured between 0 and 2 T. The martensitic transformation temperature increases linearly with the electron concentration in the alloy from 195 K for Mn 50 Ni 40 In 10 to 378 K for Mn 45 Co 5 Ni 40 In 10 . The Mn 47 Co 3 Ni 40 In 10 alloy, which has phase-transition temperature close to room temperature, exhibits a substantial peak entropy change of 29.7 J kg -1 K -1 at magnetic field change of 2 T. Our results demonstrate that Mn 47 Co 3 Ni 40 In 10 nanomaterial exhibits promising magnetocaloric properties for near-room-temperature magnetic refrigeration.

Physics↗
DOE OSTI2022

Gas-phase fragmentation of single heteroatom-incorporated Co 5 MS 8 (PEt 3 ) 6 + (M = Mn, Fe, Co, Ni) nanoclusters

Functionalization of metal-chalcogenide clusters by either replacing core atoms or by tuning the ligand is a powerful technique to tailor their properties. Central to this approach is understanding the competition between the strength of the metal-ligand and metal-metal interactions. Here, using collision-induced dissociation of atomically precise metal sulfide nanoclusters, Co 5 MS 8 L 6 + (L = PEt 3 , M = Mn, Fe, Co, Ni) and Co 5-x Fe x S 8 L 6 + (x = 1–3), we study the effect of a heteroatom incorporation on the core-ligand interactions and relative stability towards fragmentation. Sequential ligand loss is the dominant dissociation pathway that competes with ligand sulfide (LS) loss. Because the ligands are attached to metal atoms, LS loss is an unusual dissociation pathway, indicating significant rearrangement of the core prior to fragmentation. Both experiments and theoretical calculations indicate the reduced stability of Co 5 MnS 8 L 6 + and Co 5 FeS 8 L 6 + towards the first ligand loss in comparison with their Co 6 S 8 L 6 + and Co 5 NiS 8 L 6 + counterparts and provide insights into the core-ligand interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Understanding the deformation behavior of the γ rich transformative Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 complex concentrated alloy using in situ synchrotron diffraction

In situ tensile testing coupled with synchrotron x-ray diffraction was used to study the deformation behavior of metastability-engineered Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 complex concentrated alloy. Monitoring the evolution of phase fraction and strain hardening response allowed the determination of true critical stress for the onset of the transformation-induced plasticity (TRIP) to be ∼375 MPa, preceded by slip starting at ∼255 MPa. In situ EBSD was used to validate the critical stress for transformation at the microstructure level and observe slip traces to confirm prior slip activity before the transformation. Further, a modeling framework based on stacking fault energy (SFE) was developed to predict the critical stress for transformation. Modeling suggested the SFE of the alloy to fall nearly 15 mJ/m 2 , which agrees well with SFE values calculated using synchrotron peak shifting (12 mJ/m 2 ) and thermodynamic calculation (11 mJ/m 2 ). As a result of γ-fcc to ε-hcp phase transformation, new {0002} ε planes emerged parallel to unaligned {111} γ planes with the tensile loading following S-N orientation relationship. Such selective emergence of new diffraction rings corresponding to ε phase is understood based on the reorientation of γ crystals with reference to tensile axis. In conclusion, this approach can be extended to effectively design alloys based on critical stress required for activating different deformation mechanisms to further push the limits of the strength-ductility envelope.

Complex concentrated alloy↗
DOE OSTI2025

Impact of Electrolyte Solvent on Li 4 Ti 5 O 12 /LiNi 0.90 Mn 0.05 Co 0.05 O 2 Battery Performance for Behind-the-Meter Storage Applications

Behind-the-Meter Storage (BTMS) systems require dedicated development of battery materials that target long cycle life and low cost at the system level. Pairing Li 4 Ti 5 O 12 (LTO) and LiNi 0.9 Mn 0.05 Co 0.05 O 2 (NMC90-5-5) shows promise to achieve targets for BTMS applications; however, minimal literature is available that discusses electrolyte solvent selection for this pairing. This study explores the role of electrolyte solvent on cycle life in LTO/NMC90-5-5 batteries. Four model electrolytes are evaluated; the baseline, Gen2, is compared with 1M LiPF 6 added to each of three separate solvents: ethylene carbonate (EC), ethyl methyl carbonate (EMC), and fluoroethylene carbonate (FEC). An additional consideration is that NMC90-5-5 undergoes an H2→H3 phase transition that allows for a significant increase to capacity; however, it’s unclear how this phase transition impacts electrolyte stability and cycle life. Therefore, the phase transition is avoided or accessed by cycling to 2.6V or 2.7V, respectively. The cells with Gen2, cycled to 2.6V, show the highest capacity retention due to EC passivating the LTO, EMC improving stability at the NMC90-5-5, and avoiding increased degradation from the 2.7V protocol. Despite having high initial reactivity that causes Li-depletion, FEC was the only solvent to avoid increased degradation when moving to the higher termination voltage.

25 ENERGY STORAGE↗
DOE OSTI2023

3D Quantification of Elemental Gradients within Heterostructured Particles of Battery Cathodes

Heterogenous architectures with elemental gradients tailored within particles have been pursued to combat the instabilities limiting Ni-rich cathode materials for lithium-ion batteries. The growth of different compositional layers is accomplished during the synthesis of hydroxide precursors. However, the extent to which these concentration gradients are modified during high-temperature reactions is difficult to establish in their intact, spherical form. Here, we show the entire three-dimensional structure of a secondary particle can be resolved nondestructively with differential X-ray absorption spectroscopy (XAS) through transmission X-ray microscopy (TXM). The relationship between particle location and elemental content was fully quantified, with high statistical significance, for heterostructures possessing different compositional gradients in the precursors with 90:5:5 Ni:Mn:Co core compositions. Reduced elemental heterogeneity was observed after high-temperature synthesis, but gradients remained. In conclusion, the methodology presented should be used to guide synthesis while assuring that gains in electrochemical performance are linked to precise elemental distributions at the nanoscale.

25 ENERGY STORAGE↗
DOE OSTI2021

In situ synchrotron diffraction and modeling of non-equilibrium solidification of a MnFeCoNiCu alloy

The solidification mechanism and segregation behavior of laser-melted Mn 35 Fe 5 Co 20 Ni 20 Cu 20 was firstly investigated via in situ synchrotron x-ray diffraction at millisecond temporal resolution. The transient composition evolution of the random solid solution during sequential solidification of dendritic and interdendritic regions complicates the analysis of synchrotron diffraction data via any single conventional tool, such as Rietveld refinement. Therefore, a novel approach combining a hard-sphere approximation model, thermodynamic simulation, thermal expansion measurement and microstructural characterization was developed to assist in a fundamental understanding of the evolution of local composition, lattice parameter, and dendrite volume fraction corresponding to the diffraction data. This methodology yields self-consistent results across different methods. Via this approach, four distinct stages were identified, including: (I) FCC dendrite solidification, (II) solidification of FCC interdendritic region, (III) solid-state interdiffusion and (IV) final cooling with marginal diffusion. It was found out that in Stage I, Cu and Mn were rejected into liquid as Mn 35 Fe 5 Co 20 Ni 20 Cu 20 solidified dendritically. During Stage II, the lattice parameter disparity between dendrite and interdendritic region escalated as Cu and Mn continued segregating into the interdendritic region. After complete solidification, during Stage III, the lattice parameter disparity gradually decreases, demonstrating a degree of composition homogenization. The volume fraction of dendrites slightly grew from 58.3 to 65.5%, based on the evolving composition profile across a dendrite/interdendritic interface in diffusion calculations. Postmortem metallography further confirmed that dendrites have a volume fraction of 64.7 ± 5.3% in the final microstructure.

36 MATERIALS SCIENCE↗