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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnCO3 by Materials Project

MnCO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.29 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(CO3)2 by Materials Project

Mn(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mn(CO3)2 sheet oriented in the (1, 0, 0) direction. Mn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2(CO3)3 by Materials Project

Mn2(CO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Mn–O bond distances ranging from 1.94–2.62 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Mn–O bond distances ranging from 1.95–2.46 Å. In the third Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.33 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Mn–O bond distances ranging from 1.95–2.46 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Mn3+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in an L-shaped geometry to one Mn3+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2(CO3)3 by Materials Project

Mn2(CO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.35 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.27 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
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 MnC5O8 by Materials Project

MnCO4(CO)4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of thirty-two formaldehyde molecules and eight MnCO4 clusters. In each MnCO4 cluster, Mn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.58–1.83 Å. C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCO3 by Materials Project

MnCO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four formaldehyde molecules and two MnO2 ribbons oriented in the (0, 0, 1) direction. In each MnO2 ribbon, Mn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.91 Å. O2- is bonded in a water-like geometry to two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(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 MnCO3 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 Mn(CO3)2 by Materials Project

Mn(CO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Mn(CO3)2 sheets oriented in the (0, 0, 1) direction. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.97–2.29 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one O2- atom. The O–O bond length is 1.28 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCO3 by Materials Project

MnCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.28 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(CO3)2 by Materials Project

MnO2(CO2)2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight carbon dioxide molecules and four manganese hydroxide (mn(oh)2) molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCO3 by Materials Project

MnCO3 is Calcite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 2.19–2.26 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗