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DOE OSTI2020

Materials Data on Mn(FeO2)2 by Materials Project

MnFe2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–O bond lengths are 2.09 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. O2- is bonded to one Mn2+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMnFe3 trigonal pyramids.

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Materials Data on Mn(SbO2)2 by Materials Project

MnSb2O4 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are four shorter (2.17 Å) and two longer (2.26 Å) Mn–O bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (1.96 Å) and two longer (2.04 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn2+ and one Sb3+ atom.

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Materials Data on Mn(AsO3)2 by Materials Project

MnAs2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Mn–O bond lengths are 2.25 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent As5+ atoms.

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Materials Data on Mn(GaS2)2 by Materials Project

MnGa2S4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Mn–S bond lengths are 2.41 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. S2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two Ga3+ atoms.

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Materials Data on Mn(GaSe2)2 by Materials Project

MnGa2Se4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Mn–Se bond lengths are 2.54 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two Ga3+ atoms.

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Materials Data on Mn(InS2)2 by Materials Project

MnIn2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mn–S bond lengths are 2.43 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent MnS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.65 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three equivalent In3+ atoms.

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Materials Data on Mn(SbS2)2 by Materials Project

MnSb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent SbS5 square pyramids, edges with two equivalent MnS6 octahedra, and edges with three equivalent SbS5 square pyramids. There are a spread of Mn–S bond distances ranging from 2.51–2.70 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent MnS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Sb–S bond distances ranging from 2.52–2.93 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.23 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mn2+ and four Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Mn2+ and three equivalent Sb3+ atoms to form distorted edge-sharing SMn2Sb3 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Sb3+ atoms.

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Materials Data on Mn(InTe2)2 by Materials Project

MnIn2Te4 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra, corners with five InTe4 tetrahedra, edges with two equivalent MnTe6 octahedra, and edges with two equivalent InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–Te bond distances ranging from 2.90–3.04 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent MnTe6 octahedra, corners with three InTe4 tetrahedra, and edges with two equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 61–81°. There are one shorter (2.83 Å) and three longer (2.85 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent MnTe6 octahedra, corners with three InTe4 tetrahedra, and edges with two equivalent InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of In–Te bond distances ranging from 2.83–2.90 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Mn2+ and two In3+ atoms to form distorted TeMn2In2 tetrahedra that share corners with two equivalent TeMn2In2 tetrahedra, corners with five equivalent TeMn3In trigonal pyramids, and an edgeedge with one TeMn3In trigonal pyramid. In the fourth Te2- site, Te2- is bonded to three equivalent Mn2+ and one In3+ atom to form TeMn3In trigonal pyramids that share corners with five equivalent TeMn2In2 tetrahedra, corners with six equivalent TeMn3In trigonal pyramids, and an edgeedge with one TeMn2In2 tetrahedra.

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Materials Data on Mn(GaTe2)2 by Materials Project

MnGa2Te4 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra, corners with five GaTe4 tetrahedra, edges with two equivalent MnTe6 octahedra, and edges with two equivalent GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–Te bond distances ranging from 2.88–2.96 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent MnTe6 octahedra, corners with three GaTe4 tetrahedra, and edges with two equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 60–72°. There are a spread of Ga–Te bond distances ranging from 2.65–2.69 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two equivalent MnTe6 octahedra, corners with three GaTe4 tetrahedra, and edges with two equivalent GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ga–Te bond distances ranging from 2.68–2.72 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Mn2+ and two Ga3+ atoms to form distorted corner-sharing TeMn2Ga2 tetrahedra. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three equivalent Mn2+ and one Ga3+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ga3+ atoms.

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Materials Data on Mn(InTe2)2 by Materials Project

MnIn2Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with eight equivalent InTe4 tetrahedra. All Mn–Te bond lengths are 2.74 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent In3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent In3+ atoms.

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Materials Data on Mn(SbO3)2 by Materials Project

MnSb2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight SbO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Mn–O bond distances ranging from 2.05–2.18 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent SbO6 octahedra, corners with five equivalent MnO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Sb–O bond distances ranging from 1.93–2.14 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with six equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are four shorter (2.02 Å) and two longer (2.06 Å) Sb–O bond lengths. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with eight SbO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Sb–O bond distances ranging from 2.00–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Sb5+ atoms.

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Materials Data on Mn(SbO3)2 by Materials Project

MnSb2O6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 2.13–2.16 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sb–O bond distances ranging from 2.02–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent Sb5+ atoms.

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Materials Data on Mn(NCl2)2 by Materials Project

MnCl4N2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of four ammonia molecules and two MnCl4 sheets oriented in the (0, 0, 1) direction. In each MnCl4 sheet, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.20 Å) and four longer (2.39 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom.

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Materials Data on Mn(AlS2)2 by Materials Project

MnAl2S4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnAl2S4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent MnS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.32 Å) and one longer (2.49 Å) Mn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent MnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.42 Å) and three longer (2.53 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.25 Å) and three longer (2.30 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three equivalent Al3+ atoms to form distorted corner-sharing SMnAl3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.

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Materials Data on Mn(GaS2)2 by Materials Project

MnGa2S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with eight GaS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.45 Å) Mn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with four GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.21–2.42 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with four GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.40 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded to two equivalent Mn2+ and two Ga3+ atoms to form corner-sharing SMn2Ga2 tetrahedra. In the fourth S2- site, S2- is bonded in a water-like geometry to two Ga3+ atoms.

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Materials Data on Mn(InSe2)2 by Materials Project

MnIn2Se4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnIn2Se4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent MnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.52 Å) and one longer (2.59 Å) Mn–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent MnSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and edges with six equivalent InSe6 octahedra. There are three shorter (2.78 Å) and three longer (2.86 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.62 Å) and three longer (2.67 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn2+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded to one Mn2+ and three equivalent In3+ atoms to form distorted SeMnIn3 tetrahedra that share corners with six equivalent SeMnIn3 tetrahedra, corners with three equivalent SeIn4 trigonal pyramids, and edges with three equivalent SeIn4 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to four In3+ atoms to form distorted SeIn4 trigonal pyramids that share corners with three equivalent SeMnIn3 tetrahedra, corners with six equivalent SeIn4 trigonal pyramids, and edges with three equivalent SeMnIn3 tetrahedra.

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Materials Data on Mn(GaSe2)2 by Materials Project

MnGa2Se4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with eight equivalent GaSe4 tetrahedra. All Mn–Se bond lengths are 2.54 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.47 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent Ga3+ atoms.

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Materials Data on Mn(CrS2)2 by Materials Project

MnCr2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–S bond distances ranging from 2.26–2.50 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent MnS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are two shorter (2.40 Å) and four longer (2.52 Å) Mn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Mn2+ atoms.

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