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DOE OSTI2020

Materials Data on CsMnO4 by Materials Project

CsMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share corners with two equivalent MnO4 tetrahedra, edges with six equivalent CsO12 cuboctahedra, edges with five equivalent MnO4 tetrahedra, and faces with four equivalent CsO12 cuboctahedra. There are a spread of Cs–O bond distances ranging from 3.19–3.54 Å. Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent CsO12 cuboctahedra and edges with five equivalent CsO12 cuboctahedra. All Mn–O bond lengths are 1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mn7+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3Mn2O8 by Materials Project

Ba3(MnO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent MnO4 tetrahedra. All Ba–O bond lengths are 2.80 Å. Mn5+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra. There is one shorter (1.70 Å) and three longer (1.73 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mn5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Mn5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na6MnO4 by Materials Project

Na6MnO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two 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 2.32–2.80 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent MnO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and an edgeedge with one MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.64 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent NaO4 trigonal pyramids and edges with three equivalent NaO4 trigonal pyramids. There are one shorter (2.05 Å) and three longer (2.09 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to seven Na1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Mn2+ atom.

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Materials Data on Mn2CrO4 by Materials Project

Mn2CrO4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.06 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 six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are two shorter (2.05 Å) and two longer (2.10 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr4+ and two Mn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cr4+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mn2TcO4 by Materials Project

TcMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent TcO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.04 Å) and four longer (2.08 Å) Tc–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent TcO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are two shorter (2.05 Å) and two longer (2.11 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent TcO6 octahedra. There are four shorter (2.15 Å) and two longer (2.28 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Tc4+ and two Mn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Tc4+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li2Mn15O32 by Materials Project

Li2Mn15O32 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 nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is three shorter (1.95 Å) and one longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is three shorter (1.93 Å) and one longer (2.01 Å) Li–O bond length. There are seven inequivalent Mn+4.13+ sites. In the first Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.97 Å. In the second Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the third Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the fourth Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the fifth Mn+4.13+ site, Mn+4.13+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.94 Å) and one longer (2.05 Å) Mn–O bond length. In the sixth Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the seventh Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.93 Å) and three longer (1.96 Å) Mn–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+4.13+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Mn+4.13+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.13+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three equivalent Mn+4.13+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.13+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.13+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn+4.13+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.13+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.13+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three equivalent Mn+4.13+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+4.13+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms.

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Materials Data on Mn2NiO4 by Materials Project

NiMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.01 Å) and two longer (2.07 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent NiO6 octahedra. There is two shorter (1.94 Å) and four longer (2.00 Å) Mn–O bond length. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.06 Å) and two longer (2.13 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom.

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Materials Data on Mn2SnO4 by Materials Project

Mn2SnO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are two shorter (2.09 Å) and two longer (2.15 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent SnO6 octahedra. There are four shorter (2.19 Å) and two longer (2.27 Å) Mn–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.07 Å) and four longer (2.15 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to three Mn2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OMn3Sn trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Mn2CuO4 by Materials Project

CuMn2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.02 Å) and three longer (2.04 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.00 Å) and two longer (2.08 Å) Mn–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.96 Å) and three longer (2.03 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six equivalent MnO6 octahedra. All Cu–O bond lengths are 2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mn3+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids.

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Materials Data on Mn2FeO4 by Materials Project

FeMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.04 Å) and two longer (2.07 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (1.97 Å) and four longer (2.12 Å) Mn–O bond lengths. 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 MnO6 octahedra. There are two shorter (2.00 Å) and four longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn+2.50+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OMn3Fe trigonal pyramids. In the second O2- site, O2- is bonded to two Mn+2.50+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids.

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Materials Data on Mn2CuO4 by Materials Project

CuMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.02 Å) and two longer (2.03 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CuO6 octahedra. There are two shorter (1.96 Å) and four longer (2.05 Å) Mn–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.06 Å) and four longer (2.08 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to two Mn3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Cu2 trigonal pyramids.

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Materials Data on LiMnPO4 by Materials Project

LiMnPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.51 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.12 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO5 trigonal bipyramids and corners with two equivalent MnO4 trigonal pyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO5 trigonal bipyramids and corners with two equivalent MnO4 trigonal pyramids. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth 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 Mn2P3O10 by Materials Project

Mn2P3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom.

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Materials Data on Mn2VO4 by Materials Project

VMn2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are three shorter (1.94 Å) and three longer (2.09 Å) V–O bond lengths. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is one shorter (1.93 Å) and three longer (1.96 Å) V–O bond length. 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 three equivalent VO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are one shorter (2.02 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 in a rectangular see-saw-like geometry to one V4+ and three Mn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V4+ and three equivalent Mn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V4+ and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li2Mn(SiO3)2 by Materials Project

Li2Mn(SiO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.54 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.12 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form distorted corner-sharing OLi2MnSi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Mn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2PO5 by Materials Project

Mn2PO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–73°. There are a spread of Mn–O bond distances ranging from 2.02–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn5O8 by Materials Project

LiMn5O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Li–O bond lengths are 2.15 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.02 Å) and one longer (2.06 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the second O2- site, O2- is bonded to four Mn3+ atoms to form distorted corner-sharing OMn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn2Si2O7 by Materials Project

Li2Mn2Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.60 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.52 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.07–2.12 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Mn2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one Si4+ atom to form distorted corner-sharing OLiMn2Si tetrahedra.

36 MATERIALS SCIENCE↗