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DOE OSTI2020

Materials Data on Mn2As2O7 by Materials Project

Mn2As2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six equivalent AsO4 tetrahedra and edges with three equivalent MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.16–2.31 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent MnO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There is three shorter (1.71 Å) and one longer (1.75 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(AsO3)2 by Materials Project

MnAs2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Mn–O bond lengths are 2.25 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAs2O7 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 Mn(AsO2)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 Mn2As2O9 by Materials Project

Mn2As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.74–2.18 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.23 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of As–O bond distances ranging from 1.68–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAsO4 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 Mn3(AsO7)2 by Materials Project

Mn3(AsO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.60–2.08 Å. In the second Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the third Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.01 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two Mn6+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Mn6+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAsO4 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 Mn2As2O7 by Materials Project

Mn2As2O7 crystallizes in the triclinic P1 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 distorted MnO6 pentagonal pyramids that share corners with six AsO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.39 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six AsO4 tetrahedra and edges with three equivalent MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.15–2.30 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent MnO6 pentagonal pyramids, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent MnO6 pentagonal pyramids, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5(AsO5)4 by Materials Project

Mn5(AsO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn4+ site, Mn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.64–2.22 Å. In the third Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.57 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of As–O bond distances ranging from 1.65–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Mn4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one As5+ atom.

36 MATERIALS SCIENCE↗