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DOE OSTI2020

Materials Data on K3Mn5(Si2O5)6 by Materials Project

K3Mn5(Si2O5)6 crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.85 Å) and six longer (3.04 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All K–O bond lengths are 3.07 Å. There are two inequivalent Mn+3.40+ sites. In the first Mn+3.40+ site, Mn+3.40+ is bonded to four equivalent O2- atoms to form distorted MnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. All Mn–O bond lengths are 2.12 Å. In the second Mn+3.40+ site, Mn+3.40+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent MnO4 tetrahedra. All Mn–O bond lengths are 2.26 Å. Si+3.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Si+3.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mn+3.40+, and one Si+3.33+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Si+3.33+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ScMn2O4 by Materials Project

ScMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent ScO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.20 Å) Sc–O bond lengths. 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 ScO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.04 Å) and two longer (2.14 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 ScO6 octahedra. There are four shorter (2.03 Å) and two longer (2.25 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sc3+ and three Mn+2.50+ atoms to form a mixture of distorted edge and corner-sharing OScMn3 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two Mn+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSc2Mn2 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Mn3Cr3O8 by Materials Project

Cr3Mn3O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CrO6 octahedra. All Cr–O bond lengths are 2.04 Å. 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 three equivalent MnO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.06 Å) and one longer (2.08 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Mn–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr+3.33+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share corners with twelve OMnCr3 trigonal pyramids and edges with three equivalent OMn2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Cr+3.33+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Cr2 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Mn2Cr3FeO8 by Materials Project

Cr3Mn2FeO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CrO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Cr–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are one shorter (2.07 Å) and three longer (2.08 Å) Mn–O bond lengths. 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 CrO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share corners with twelve OMnCr3 trigonal pyramids and edges with three equivalent OMnCr2Fe trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Cr3+, one Mn2+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OMnCr2Fe trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on SrLaMn2O5 by Materials Project

LaSrMn2O5 crystallizes in the orthorhombic P2_12_12_1 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 2.48–3.09 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.94 Å. 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 MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Mn–O bond distances ranging from 1.94–2.20 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 two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Mn–O bond distances ranging from 2.04–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.50+ atoms. In the second O2- site, O2- is bonded to one Sr2+, one La3+, and two equivalent Mn+2.50+ atoms to form distorted corner-sharing OSrLaMn2 tetrahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li2Ti3MnO8 by Materials Project

Li2MnTi3O8 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.02 Å) and one longer (2.06 Å) Li–O bond lengths. 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 TiO6 octahedra. There are three shorter (2.08 Å) and three longer (2.14 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 1.94–2.06 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 59–61°. There are three shorter (2.03 Å) and one longer (2.08 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with six equivalent OLiTi2Mn tetrahedra, corners with six OTi3Mn trigonal pyramids, and edges with three equivalent OLi2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with seven equivalent OLiTi2Mn tetrahedra, corners with five OTi3Mn trigonal pyramids, and edges with three 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 tetrahedra that share corners with two equivalent OLiTi2Mn tetrahedra, corners with ten OTi3Mn trigonal pyramids, edges with two equivalent OLiTi2Mn tetrahedra, and an edgeedge with one OTi3Mn trigonal pyramid. 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 three equivalent OLiTi2Mn tetrahedra, corners with nine OLiTi3 trigonal pyramids, and edges with three equivalent OLiTi2Mn tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on MnCrCoO4 by Materials Project

MnCrCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ 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 CoO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Cr–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.07 Å) and two longer (2.09 Å) Mn–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (1.99 Å) and four longer (2.06 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr3+, one Mn2+, and one Co3+ atom to form distorted OMnCr2Co tetrahedra that share corners with six equivalent OMnCr2Co tetrahedra, corners with six equivalent OMnCrCo2 trigonal pyramids, an edgeedge with one OMnCr2Co tetrahedra, and edges with two equivalent OMnCrCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Cr3+, one Mn2+, and two equivalent Co3+ atoms to form distorted OMnCrCo2 trigonal pyramids that share corners with six equivalent OMnCr2Co tetrahedra, corners with six equivalent OMnCrCo2 trigonal pyramids, edges with two equivalent OMnCr2Co tetrahedra, and an edgeedge with one OMnCrCo2 trigonal pyramid.

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 MnO4 tetrahedra that share corners with two PO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.81 Å) Mn–O bond length. There are two inequivalent Fe sites. In the first 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 1.92–2.31 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 1.92–2.25 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. There are a spread of P–O bond distances ranging from 1.53–1.60 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. There are a spread of P–O bond distances ranging from 1.53–1.58 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 single-bond geometry to one Mn atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mn and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 120 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 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Fe and one O atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Fe and one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on Mn2V3NiO8 by Materials Project

V3Mn2NiO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent VO6 octahedra. There are four shorter (2.03 Å) and two longer (2.05 Å) V–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (2.05 Å) and one longer (2.09 Å) Mn–O bond lengths. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent VO6 octahedra. All Ni–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent V+3.33+ and one Mn2+ atom to form distorted corner-sharing OMnV3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V+3.33+, one Mn2+, and one Ni2+ atom.

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Materials Data on Li2MnGeO4 by Materials Project

Li2MnGeO4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, and corners with four equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.11 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Ge–O bond lengths are 1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing OLi2MnGe tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing OLi2MnGe tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing OLi2MnGe tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ba5Mn3O12F by Materials Project

Ba5Mn3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- and one F1- atom to form distorted BaO6F pentagonal bipyramids that share corners with six equivalent BaO6F pentagonal bipyramids, corners with four equivalent MnO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.69–3.01 Å. The Ba–F bond length is 2.62 Å. Mn5+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent BaO6F pentagonal bipyramids and an edgeedge with one BaO6F pentagonal bipyramid. There is three shorter (1.72 Å) and one longer (1.73 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mn9Zn3O16 by Materials Project

Mn9Zn3O16 is Spinel-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Mn+2.89+ sites. In the first Mn+2.89+ site, Mn+2.89+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four ZnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.30 Å. In the second Mn+2.89+ site, Mn+2.89+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.27 Å) Mn–O bond lengths. In the third Mn+2.89+ site, Mn+2.89+ is bonded to four equivalent O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. All Mn–O bond lengths are 2.06 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Zn–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+2.89+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMn3Zn trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Mn+2.89+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMn3Zn trigonal pyramids. In the third O2- site, O2- is bonded to four Mn+2.89+ atoms to form distorted OMn4 trigonal pyramids that share corners with twelve OMn3Zn trigonal pyramids and edges with three OMn4 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn+2.89+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with twelve OMn3Zn trigonal pyramids and edges with three OMn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Mn3TeP2Pb3O14 by Materials Project

Pb3TeMn3P2O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.05 Å) and two longer (2.08 Å) Mn–O bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.10 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent MnO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, two equivalent Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Pb2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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Materials Data on K3MnO4 by Materials Project

K3MnO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent O atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent MnO4 tetrahedra and corners with four equivalent KO4 trigonal pyramids. All K–O bond lengths are 2.62 Å. In the second K site, K is bonded in a 8-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.92 Å. Mn is bonded to four equivalent O atoms to form MnO4 tetrahedra that share corners with eight equivalent KO4 trigonal pyramids. All Mn–O bond lengths are 1.73 Å. O is bonded in a 1-coordinate geometry to three K and one Mn atom.

36 MATERIALS SCIENCE↗
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Materials Data on LiMnO4 by Materials Project

LiMnO4 crystallizes in the orthorhombic Cmcm 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 and edges with two equivalent LiO6 octahedra. There are two shorter (2.11 Å) and four longer (2.20 Å) Li–O bond lengths. Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.61 Å) and two longer (1.63 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MnV2O7 by Materials Project

Rb2V2MnO7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.04 Å) and four longer (3.09 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.27 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with four equivalent VO4 tetrahedra. All Mn–O bond lengths are 2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Mn3O8 by Materials Project

Ta2Mn3O8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent MnO4 tetrahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–O bond distances ranging from 1.94–2.15 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with eight equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Mn–O bond lengths are 2.03 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.68 Å) Mn–O bond lengths. In the third 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 2.03–2.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and three Mn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded to one Ta5+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing OTaMn3 tetrahedra.

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