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DOE OSTI2020

Materials Data on LiMnVO4 by Materials Project

LiMnVO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.78–2.12 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are two shorter (2.03 Å) and two longer (2.05 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V5+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLi2MnV trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent V5+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnV2 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Li2MnCr3O8 by Materials Project

Li2Cr3MnO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. All Li–O bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with six equivalent CrO6 octahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Li–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.03 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are three shorter (2.01 Å) and one longer (2.05 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Cr4+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Cr4+ atoms to form distorted OLi2Cr2 trigonal pyramids that share corners with seven equivalent OLiMnCr2 tetrahedra, corners with four OMnCr3 trigonal pyramids, and edges with two equivalent OLi2Cr2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr4+, and one Mn2+ atom to form distorted OLiMnCr2 tetrahedra that share corners with two equivalent OLiMnCr2 tetrahedra, corners with eight OMnCr3 trigonal pyramids, edges with two equivalent OLiMnCr2 tetrahedra, and an edgeedge with one OMnCr3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three equivalent Cr4+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share corners with three equivalent OLiMnCr2 tetrahedra, corners with six equivalent OLi2Cr2 trigonal pyramids, and edges with three equivalent OLiMnCr2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Li2MnNb3O8 by Materials Project

Li2Nb3MnO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There is one shorter (1.97 Å) and three longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with six equivalent NbO6 octahedra. There are three shorter (2.15 Å) and three longer (2.20 Å) Li–O bond lengths. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.05–2.19 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are three shorter (2.08 Å) and one longer (2.10 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Nb4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Nb4+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnNb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Nb4+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OMnNb3 trigonal pyramids.

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Materials Data on Li2Ti3MnO8 by Materials Project

Li2MnTi3O8 is Spinel-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.14 Å) and three longer (2.19 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are one shorter (2.01 Å) and three longer (2.04 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are one shorter (2.04 Å) and three longer (2.05 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OLiTi2Mn trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Mn2+ atom to form distorted OTi3Mn trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three equivalent OLiTi2Mn trigonal pyramids.

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Materials Data on LiMnPH2O5 by Materials Project

LiMnPH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 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 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on LiMnPH2O5 by Materials Project

LiMnPH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. 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 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na3MnO3 by Materials Project

Na3MnO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.62 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent MnO4 tetrahedra and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.62 Å. Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing ONa5Mn octahedra. The corner-sharing octahedral tilt angles are 37°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mn3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2Mn2O5 by Materials Project

Ca2Mn2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.87 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is four shorter (1.96 Å) and two longer (2.02 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn3+ atoms to form corner-sharing OCa2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2TiMnO5 by Materials Project

Sr2TiMnO5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.17 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mn–O bond distances ranging from 2.06–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ti4+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Mn2+ atoms to form corner-sharing OSr2Mn2 tetrahedra.

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Materials Data on Ba2Mn2O5 by Materials Project

Ba2Mn2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.36 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.06 Å) and two longer (2.36 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There is three shorter (1.88 Å) and one longer (1.93 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mn2O5 by Materials Project

Sr2Mn2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.09 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (1.98 Å) and two longer (2.26 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent OSr4Mn2 octahedra, corners with four equivalent OSr2Mn2 tetrahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Mn3+ atoms to form distorted OSr2Mn2 tetrahedra that share corners with eight equivalent OSr4Mn2 octahedra and corners with two equivalent OSr2Mn2 tetrahedra. The corner-sharing octahedra tilt angles range from 23–74°.

36 MATERIALS SCIENCE↗
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Materials Data on Eu2Mn2O5 by Materials Project

Eu2Mn2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.94 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mn–O bond distances ranging from 1.97–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mn–O bond distances ranging from 2.01–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Eu3+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+ and two Mn2+ atoms. In the third O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Mn2+ atoms to form corner-sharing OEu2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on La2Mn2O5 by Materials Project

La2Mn2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.94 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mn–O bond distances ranging from 2.09–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 2.04–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Mn2+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Mn2+ atoms to form distorted corner-sharing OLa2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Mn2O5 by Materials Project

Sm2Mn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.47 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mn–O bond distances ranging from 2.09–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two Mn2+ atoms to form distorted corner-sharing OSm2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Mn2+ atoms to form distorted corner-sharing OSm2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Mn2O5 by Materials Project

Mg2Mn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.30 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 2.07–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Mn3+ atoms to form distorted corner-sharing OMg2Mn2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn3+ atoms to form corner-sharing OMg2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on MnGaFeO4 by Materials Project

MnFeGaO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Mn–O bond lengths are 2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Fe–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+, two equivalent Fe3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OMnGaFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Mn2+, one Fe3+, and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OMnGa2Fe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn3(FeO2)8 by Materials Project

MnZn3(FeO2)8 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Mn–O bond lengths are 2.07 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are two shorter (2.01 Å) and two longer (2.02 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OMnFe3 trigonal pyramids and edges with three equivalent OZnFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OMnFe3 trigonal pyramids and edges with three equivalent OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMnFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three OMnFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe2(PO8)2 by Materials Project

MnFe2(PO7)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two oxygen molecules and one MnFe2(PO7)2 framework. In the MnFe2(PO7)2 framework, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.60–1.84 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.17 Å. In the second Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.48 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.57 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 Fe and 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 O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a linear geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Mn and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Fe and one O atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to two Fe and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mn atom.

36 MATERIALS SCIENCE↗