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DOE OSTI2020

Materials Data on Mn3OF5 by Materials Project

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.15–2.21 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. Both Mn–O bond lengths are 1.92 Å. There are two shorter (2.11 Å) and two longer (2.16 Å) Mn–F bond lengths. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are two shorter (2.10 Å) and four longer (2.15 Å) Mn–F bond lengths. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. The Mn–O bond length is 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.15 Å. O2- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3OF5 by Materials Project

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are four shorter (2.13 Å) and two longer (2.17 Å) Mn–F bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.92 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.21 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–F bond distances ranging from 2.13–2.23 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.22 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3OF5 by Materials Project

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. The Mn–O bond length is 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.19 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. The Mn–O bond length is 1.89 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.16 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Mn–O bond length is 2.08 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.27 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3OF5 by Materials Project

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.11 Å) and two longer (2.18 Å) Mn–F bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–F bond distances ranging from 2.14–2.16 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. Both Mn–O bond lengths are 1.91 Å. All Mn–F bond lengths are 2.12 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. Both Mn–O bond lengths are 2.01 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Mn–F bond lengths. O2- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3OF5 by Materials Project

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. Both Mn–O bond lengths are 1.93 Å. There are two shorter (2.10 Å) and two longer (2.18 Å) Mn–F bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.17 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–F bond distances ranging from 2.10–2.16 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.20 Å. O2- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3OF5 by Materials Project

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. The Mn–O bond length is 1.92 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.15 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.26 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.19 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is one shorter (1.88 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.29 Å. In the fifth Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Mn–F bond distances ranging from 2.10–2.20 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3OF5 by Materials Project

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.15 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mn–F bond distances ranging from 2.10–2.15 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. The Mn–O bond length is 1.96 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.14 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.22 Å. In the fifth Mn+2.33+ site, Mn+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There is one shorter (1.89 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.19 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3OF5 by Materials Project

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. The Mn–O bond length is 1.97 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.13 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–F bond distances ranging from 2.09–2.20 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.23 Å. In the fifth Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.21 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There is one shorter (1.91 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3OF5 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