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DOE OSTI2020

Materials Data on MnH(CO)4 by Materials Project

MnH(CO)4 is gamma plutonium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two MnH(CO)4 clusters. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four C1+ and two H1+ atoms to form distorted corner-sharing MnH2C4 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Mn–C bond distances ranging from 1.82–1.87 Å. There is one shorter (1.68 Å) and one longer (1.70 Å) Mn–H bond length. In the second Mn3+ site, Mn3+ is bonded to four C1+ and two H1+ atoms to form distorted corner-sharing MnH2C4 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There is two shorter (1.82 Å) and two longer (1.87 Å) Mn–C bond length. There is one shorter (1.69 Å) and one longer (1.73 Å) Mn–H bond length. In the third Mn3+ site, Mn3+ is bonded to four C1+ and two H1+ atoms to form distorted corner-sharing MnH2C4 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Mn–C bond distances ranging from 1.83–1.87 Å. There is one shorter (1.74 Å) and one longer (1.75 Å) Mn–H bond length. There are twelve inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C1+ site, C1+ is bonded in a distorted linear geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C1+ site, C1+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C1+ site, C1+ is bonded in a linear geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C1+ site, C1+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C1+ site, C1+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two Mn3+ atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Mn3+ atoms. In the third H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Mn3+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnHC3O4 by Materials Project

MnC3HO4 is Magnesium structured and crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two MnC3HO4 clusters. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to three equivalent C+1.67+ and three equivalent O2- atoms to form edge-sharing MnC3O3 octahedra. All Mn–C bond lengths are 1.83 Å. All Mn–O bond lengths are 2.09 Å. In the second Mn2+ site, Mn2+ is bonded to three C+1.67+ and three O2- atoms to form edge-sharing MnC3O3 octahedra. There is two shorter (1.83 Å) and one longer (1.84 Å) Mn–C bond length. There are a spread of Mn–O bond distances ranging from 2.09–2.12 Å. There are four inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ 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+1.67+ site, C+1.67+ 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+1.67+ site, C+1.67+ 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+1.67+ site, C+1.67+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnH4(CO3)2 by 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

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnH6(CO3)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn4H2C8O17 by Materials Project

(MnC2O4)4H2O crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional and consists of two water molecules and one MnC2O4 framework. In the MnC2O4 framework, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to seven O2- atoms to form distorted edge-sharing MnO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.18–2.37 Å. In the second Mn2+ site, Mn2+ is bonded to seven O2- atoms to form distorted edge-sharing MnO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.18–2.37 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnH4(C2O3)2 by Materials Project

MnH4(C2O3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve MnH4(C2O3)2 clusters. In four of the MnH4(C2O3)2 clusters, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.17 Å) and four longer (2.22 Å) Mn–O bond lengths. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In eight of the MnH4(C2O3)2 clusters, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.17–2.24 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnH2(CO2)2 by Materials Project

36 MATERIALS SCIENCE↗