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DOE OSTI2020

Materials Data on MnZn(FeO2)4 by Materials Project

MnZn(FeO2)4 is Spinel-derived structured and crystallizes in the cubic F-43m 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 2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.04 Å) and three longer (2.06 Å) Fe–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMnFe3 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5SnO8 by Materials Project

Mn5SnO8 is Spinel-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Mn+2.40+ sites. In the first Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.32 Å. In the second Mn+2.40+ site, Mn+2.40+ is bonded to four equivalent O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. All Mn–O bond lengths are 2.05 Å. Sn4+ is bonded to four equivalent O2- atoms to form SnO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Sn–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+2.40+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OMn3Sn trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRbMnV2O7 by Materials Project

RbKV2MnO7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.98 Å) and four longer (3.04 Å) Rb–O bond lengths. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.21 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 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one V5+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Na2Ta2Mn2O17 by Materials Project

Na2Ba6Ta2Mn2O17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent MnO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.27 Å) and three longer (2.43 Å) Na–O bond lengths. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (2.99 Å) and six longer (3.04 Å) Ba–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent NaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.91 Å) and three longer (2.15 Å) Ta–O bond lengths. Mn5+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.70 Å) and three longer (1.73 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and face-sharing OBa4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one Mn5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one Mn5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnPCO4 by Materials Project

MnCPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent PCO3 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.25 Å. C4- is bonded in a distorted bent 120 degrees geometry to one P5+ and one O2- atom. The C–P bond length is 1.90 Å. The C–O bond length is 1.20 Å. P5+ is bonded to one C4- and three O2- atoms to form distorted PCO3 tetrahedra that share corners with three equivalent MnO4 tetrahedra. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mn7+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one C4- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2MnSi2O7 by Materials Project

Eu2MnSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.57–2.85 Å. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Mn–O bond lengths are 2.05 Å. 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 1.62–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Eu2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Eu2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+, one Mn2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2MnGe2O7 by Materials Project

Ba2MnGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.00 Å. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Mn–O bond lengths are 2.08 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mn2O3 by Materials Project

K2Mn2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.84 Å. Mn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mn2+ atoms to form corner-sharing OK4Mn2 octahedra. The corner-sharing octahedral tilt angles are 63°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnO2 by Materials Project

KMnO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.14 Å. Mn3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiMn2O4 by Materials Project

K2LiMn2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.81 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent Li1+ and eight O2- atoms. Both K–Li bond lengths are 2.85 Å. There are a spread of K–O bond distances ranging from 2.78–3.15 Å. Li1+ is bonded in a distorted see-saw-like geometry to two equivalent K1+ and four O2- atoms. There are two shorter (2.04 Å) and two longer (2.10 Å) Li–O bond lengths. Mn+2.50+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four K1+, one Li1+, and two equivalent Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, one Li1+, and two equivalent Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnO by Materials Project

MnO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form corner-sharing MnO4 tetrahedra. There are one shorter (2.10 Å) and three longer (2.11 Å) Mn–O bond lengths. O2- is bonded to four equivalent Mn2+ atoms to form corner-sharing OMn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(NO5)2 by Materials Project

MnO4(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four mangan(iv)-hydroxyd molecules and eight nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPr2Mn3O9 by Materials Project

CaPr2Mn3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.59 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.62 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.87–2.56 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four O2- atoms to form distorted corner-sharing MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Pr3+, and one Mn+3.33+ atom. In the second O2- site, O2- is bonded to one Ca2+, one Pr3+, and two Mn+3.33+ atoms to form distorted corner-sharing OCaPrMn2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Pr3+, and one Mn+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Mn+3.33+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Pr3+, and one Mn+3.33+ atom. In the sixth O2- site, O2- is bonded to one Ca2+, two Pr3+, and one Mn+3.33+ atom to form corner-sharing OCaPr2Mn tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, and two Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Pr3+ and two Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Pr3+, and two Mn+3.33+ atoms.

36 MATERIALS SCIENCE↗