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DOE OSTI2020

Materials Data on Mn2Fe5(SiO3)8 by Materials Project

Mn2Fe5(SiO3)8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.63 Å. There are three inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.09 Å) and four longer (2.18 Å) Fe–O bond lengths. In the third Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.21 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 three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe+2.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn2+, one Fe+2.40+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+, two Fe+2.40+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.40+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn2Fe3(SiO4)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3Fe2(SiO4)3 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnFeSiO4 by Materials Project

FeMn(SiO4) is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Mn–O bond distances ranging from 2.19–2.28 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Fe–O bond distances ranging from 2.13–2.34 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+, two equivalent Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mn2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+, one Fe2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn13Fe(SiO11)2 by Materials Project

Mn13Fe(SiO11)2 is Aluminum carbonitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.54+ sites. In the first Mn+2.54+ site, Mn+2.54+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.23 Å) and six longer (2.35 Å) Mn–O bond lengths. In the second Mn+2.54+ site, Mn+2.54+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.21 Å) and four longer (2.26 Å) Mn–O bond lengths. In the third Mn+2.54+ site, Mn+2.54+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. In the fourth Mn+2.54+ site, Mn+2.54+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with four equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are four shorter (1.92 Å) and two longer (2.42 Å) Mn–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO5 trigonal bipyramids and edges with six equivalent MnO6 octahedra. All Fe–O bond lengths are 2.13 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.54+ atoms to form a mixture of distorted corner and edge-sharing OMn4 tetrahedra. In the second O2- site, O2- is bonded to three Mn+2.54+ and one Fe3+ atom to form distorted OMn3Fe tetrahedra that share corners with eleven OMn4 tetrahedra and edges with three OMn3Fe tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.54+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to four Mn+2.54+ atoms to form OMn4 tetrahedra that share corners with seven OMn3Fe tetrahedra and edges with three equivalent OMn4 tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Mn+2.54+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OMn3Si tetrahedra.

36 MATERIALS SCIENCE↗