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DOE OSTI2020

Materials Data on Mn3(BO3)2 by Materials Project

Mn3(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–70°. There are a spread of Mn–O bond distances ranging from 2.18–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are two shorter (2.19 Å) and four longer (2.25 Å) Mn–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnBO3 by Materials Project

MnBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mn–O bond lengths are 2.08 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a trigonal planar geometry to two equivalent Mn3+ and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3BO5 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

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DOE OSTI2020

Materials Data on Mn(BO2)2 by Materials Project

Mn(BO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.74 Å. In the second Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.55 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn(BO4)4 by Materials Project

Mn(B2O7)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water water molecules and two Mn(B2O7)2 clusters. In each Mn(B2O7)2 cluster, Mn is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mn–O bond distances ranging from 1.59–2.04 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn atom. In the second O site, O is bonded in a 2-coordinate geometry to one Mn and one O atom. The O–O bond length is 1.31 Å. In the third O site, O is bonded in a single-bond geometry to one Mn atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 2.01 Å. In the fifth O site, O is bonded in a single-bond geometry to one B atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one B atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one B atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one B atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B and one O atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Mn and one O atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnBO3 by Materials Project

MnBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn3+ is bonded to twelve equivalent O2- atoms to form MnO12 cuboctahedra that share corners with twelve equivalent MnO12 cuboctahedra, faces with six equivalent MnO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Mn–O bond lengths are 2.40 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent MnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.70 Å. O2- is bonded in a distorted linear geometry to four equivalent Mn3+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnBO3 by Materials Project

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DOE OSTI2020

Materials Data on MnB4O7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn(BO4)4 by Materials Project

Mn(BO4)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Mn(BO4)4 clusters. Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.59–1.92 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.43 Å. In the ninth O site, O is bonded in a water-like geometry to two B and one O atom. The O–O bond length is 2.04 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Mn atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mn and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn(BO4)4 by Materials Project

MnO5(B4O10)O is alpha Niobium phosphide structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two (B4O10)O clusters and two MnO5 clusters. In each (B4O10)O cluster, there are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.31–1.42 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.45 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.32–1.46 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a single-bond geometry to one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the sixth O site, O is bonded in a single-bond geometry to one B and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.33 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In each MnO5 cluster, Mn is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.59–1.80 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. Both O–O bond lengths are 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Mn and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one Mn and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifth O site, O is bonded in a single-bond geometry to one Mn atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn(BO4)4 by Materials Project

Mn(BO4)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Mn(BO4)4 clusters. Mn is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.58–1.75 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.44–1.60 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B and one O atom. The O–O bond length is 1.65 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one B atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one B and one O atom. The O–O bond length is 1.41 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Mn atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mn atom. In the thirteenth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnBO3 by Materials Project

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