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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnSi2O5 by Materials Project

MnSi2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.47 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Si–O bond distances ranging from 1.75–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSiO3 by Materials Project

MnSiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 2.05–2.71 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five SiO4 tetrahedra and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.33 Å. In the fourth 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 2.13–2.52 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.27 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.59–1.81 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.60–1.82 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Si–O bond distances ranging from 1.62–1.80 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Mn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mn2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Si4O11 by Materials Project

Mn2Si4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.85–2.32 Å. In the second Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.84–2.36 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5(SiO5)2 by Materials Project

Mn5(SiO5)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn+2.40+ sites. In the first Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Mn–O bond distances ranging from 2.09–2.42 Å. In the second Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with three MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Mn–O bond distances ranging from 1.92–2.35 Å. In the third Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four MnO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are two shorter (2.15 Å) and four longer (2.30 Å) Mn–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.40+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.40+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.40+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.40+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Si2O7 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 Mn5(Si2O7)2 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 MnSiO3 by Materials Project

MnSiO3 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.31 Å. In the second 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 2.08–2.78 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 equivalent MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Mn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4SiO7 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 Mn8Si6O25 by Materials Project

Mn8Si6O25 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.98 Å) and two longer (2.01 Å) Mn–O bond length. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.11 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.22 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are two shorter (1.88 Å) and four longer (2.17 Å) Mn–O bond lengths. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.64 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Mn–O bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.25+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.25+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.25+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5(Si2O7)2 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↗