Search NASA⌕ Search

SEARCH · Search NASA

Results for “Mn6O5F7”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn6O5F7 by Materials Project

Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form distorted MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.35 Å. In the second Mn+2.83+ site, Mn+2.83+ 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 50–56°. There are one shorter (1.99 Å) and one longer (2.05 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.06–2.15 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There is one shorter (1.90 Å) and one longer (1.93 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.15 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are two shorter (2.03 Å) and one longer (2.05 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.12–2.45 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is one shorter (1.91 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.02–2.24 Å. In the sixth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are one shorter (1.99 Å) and one longer (2.03 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.06–2.35 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are two shorter (2.12 Å) and one longer (2.18 Å) Mn–F bond lengths. In the eighth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.20 Å. In the ninth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There is one shorter (1.96 Å) and two longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.20 Å. In the tenth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There is two shorter (1.94 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.23 Å. In the eleventh Mn+2.83+ site, Mn+2.83+ 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 48–57°. 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 2.04–2.19 Å. In the twelfth Mn+2.83+ site, Mn+2.83+ 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 44–64°. There is one shorter (1.92 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.21 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O5F7 by Materials Project

Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form distorted MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.32 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–O bond distances ranging from 1.99–2.09 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.19 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. Both Mn–O bond lengths are 1.92 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.17 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There is two shorter (1.97 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.21 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There is one shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.07–2.15 Å. In the sixth Mn+2.83+ site, Mn+2.83+ 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 43–60°. There are one shorter (2.02 Å) and one longer (2.04 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.06–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O5F7 by Materials Project

Mn6O5F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with five MnO2F4 octahedra and edges with four MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.13 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. Both Mn–O bond lengths are 1.93 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.17 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with five MnO2F4 octahedra and edges with three MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–56°. There is one shorter (1.97 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.00–2.13 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with five MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are one shorter (1.95 Å) and one longer (2.21 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.03–2.10 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with six MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.31 Å. In the sixth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Mn–O bond distances ranging from 1.95–2.29 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.13 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form distorted MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are one shorter (2.27 Å) and one longer (2.28 Å) Mn–F bond lengths. In the eighth Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with five MnO2F4 octahedra and edges with four MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. There are one shorter (2.08 Å) and one longer (2.32 Å) Mn–F bond lengths. In the ninth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form distorted MnO3F3 octahedra that share corners with six MnO3F3 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Mn–O bond distances ranging from 1.89–2.08 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.38 Å. In the tenth Mn+2.83+ site, Mn+2.83+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.39 Å. In the eleventh Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.24 Å. In the twelfth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.33 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn+2.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in an L-shaped geometry to two Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a water-like geometry to two Mn+2.83+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the ninth F1- site, F1- is bonded in a water-like geometry to two Mn+2.83+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a water-like geometry to two Mn+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O5F7 by Materials Project

Mn6O5F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent MnOF4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–45°. There are one shorter (1.92 Å) and one longer (2.14 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 1.95–2.27 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. Both Mn–O bond lengths are 1.93 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.18 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with four MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is one shorter (1.90 Å) and one longer (1.93 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.98–2.20 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.93 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.09–2.20 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with two equivalent MnO2F4 octahedra, corners with two equivalent MnOF4 trigonal bipyramids, and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. There are a spread of Mn–F bond distances ranging from 1.96–2.26 Å. In the sixth Mn+2.83+ site, Mn+2.83+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing MnOF4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. The Mn–O bond length is 2.13 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.18 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded in a 4-coordinate geometry to four O2- and two F1- atoms. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. There are one shorter (2.56 Å) and one longer (2.59 Å) Mn–F bond lengths. In the eighth Mn+2.83+ site, Mn+2.83+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. There are one shorter (1.97 Å) and one longer (2.38 Å) Mn–F bond lengths. In the ninth Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO2F4 octahedra, corners with two equivalent MnOF4 trigonal bipyramids, and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. There are one shorter (2.01 Å) and one longer (2.06 Å) Mn–F bond lengths. In the tenth Mn+2.83+ site, Mn+2.83+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.00 Å) and one longer (2.03 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.03–2.45 Å. In the eleventh Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.31 Å. In the twelfth Mn+2.83+ site, Mn+2.83+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.49 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+2.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to three Mn+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a water-like geometry to two Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to three Mn+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Mn+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O5F7 by Materials Project

Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.19 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is one shorter (1.92 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.06–2.19 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.19 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of distorted corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–O bond distances ranging from 2.00–2.02 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.29 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There is one shorter (1.93 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.14 Å. In the sixth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There is one shorter (1.91 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.00–2.17 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. 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 2.05–2.14 Å. In the eighth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is one shorter (1.96 Å) and two longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.20 Å. In the ninth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There is one shorter (1.97 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.13 Å. In the tenth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Mn–O bond distances ranging from 1.95–2.05 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.16 Å. In the eleventh Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mn–O bond distances ranging from 2.00–2.02 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.18 Å. In the twelfth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There is one shorter (1.96 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.10–2.18 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O5F7 by Materials Project

Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are one shorter (2.00 Å) and two longer (2.03 Å) Mn–O bond lengths. There are two shorter (2.11 Å) and one longer (2.24 Å) Mn–F bond lengths. In the second Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is one shorter (1.93 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.20 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There is one shorter (1.95 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.12 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of distorted corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Mn–O bond distances ranging from 2.03–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.17–2.45 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There is one shorter (1.92 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.16 Å. In the sixth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is one shorter (1.88 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.01–2.19 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There is one shorter (1.91 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.23 Å. In the eighth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There is one shorter (1.94 Å) and two longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.18 Å. In the ninth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are one shorter (2.00 Å) and one longer (2.01 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.05–2.15 Å. In the tenth Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. There are one shorter (2.22 Å) and one longer (2.24 Å) Mn–F bond lengths. In the eleventh Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are two shorter (2.00 Å) and one longer (2.02 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.10–2.16 Å. In the twelfth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is one shorter (1.92 Å) and one longer (1.93 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O5F7 by Materials Project

Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form distorted MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.29 Å. In the second Mn+2.83+ site, Mn+2.83+ 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 49–56°. There are one shorter (2.04 Å) and one longer (2.07 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.05–2.17 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form distorted MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.25 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.20 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There is one shorter (1.90 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.00–2.22 Å. In the sixth Mn+2.83+ site, Mn+2.83+ 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 40–59°. There is one shorter (1.93 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.09–2.21 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There is two shorter (1.96 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.10–2.16 Å. In the eighth Mn+2.83+ site, Mn+2.83+ 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 45–59°. 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 2.04–2.21 Å. In the ninth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.19 Å. In the tenth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.08 Å. In the eleventh Mn+2.83+ site, Mn+2.83+ 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 47–58°. There is one shorter (1.92 Å) and one longer (1.93 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.16 Å. In the twelfth Mn+2.83+ site, Mn+2.83+ 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 41–65°. There are one shorter (2.06 Å) and one longer (2.13 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.07–2.18 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O5F7 by Materials Project

Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Mn–O bond distances ranging from 1.95–2.05 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.18 Å. In the second Mn+2.83+ site, Mn+2.83+ 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 45–63°. There are one shorter (2.02 Å) and one longer (2.07 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.00–2.17 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There is one shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.07–2.17 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There is one shorter (1.94 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.02–2.19 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There is one shorter (1.95 Å) and two longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. In the sixth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form distorted MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.31 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is one shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.20 Å. In the eighth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.23 Å. In the ninth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.19 Å. In the tenth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.18 Å. In the eleventh Mn+2.83+ site, Mn+2.83+ 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 47–59°. There is one shorter (1.97 Å) and one longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.00–2.16 Å. In the twelfth Mn+2.83+ site, Mn+2.83+ 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 40–60°. Both Mn–O bond lengths are 1.94 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.19 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O5F7 by Materials Project

Mn6O5F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.93 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.94–2.18 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form distorted edge-sharing MnO4F2 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.09 Å. There are one shorter (2.06 Å) and one longer (2.30 Å) Mn–F bond lengths. In the third Mn+2.83+ site, Mn+2.83+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. There are one shorter (1.95 Å) and one longer (2.28 Å) Mn–F bond lengths. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There is one shorter (1.89 Å) and one longer (2.02 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.90–2.15 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–59°. There is one shorter (1.92 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.95–2.37 Å. In the sixth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Mn–O bond distances ranging from 2.02–2.13 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.13 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form edge-sharing MnO3F3 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.14 Å. There are a spread of Mn–F bond distances ranging from 1.91–2.22 Å. In the eighth Mn+2.83+ site, Mn+2.83+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. There are a spread of Mn–F bond distances ranging from 1.97–2.57 Å. In the ninth Mn+2.83+ site, Mn+2.83+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. There are a spread of Mn–F bond distances ranging from 2.15–2.43 Å. In the tenth Mn+2.83+ site, Mn+2.83+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There is two shorter (1.93 Å) and one longer (1.98 Å) Mn–O bond length. There are one shorter (2.01 Å) and one longer (2.15 Å) Mn–F bond lengths. In the eleventh Mn+2.83+ site, Mn+2.83+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Mn–O bond distances ranging from 2.29–2.46 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.27 Å. In the twelfth Mn+2.83+ site, Mn+2.83+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.16 Å. There are a spread of Mn–F bond distances ranging from 1.96–2.63 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to four Mn+2.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Mn+2.83+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn+2.83+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two Mn+2.83+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to three Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Mn+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Mn+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Mn+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O5F7 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 Mn6O5F7 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 Mn6O5F7 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 Mn6O5F7 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 Mn6O5F7 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 Mn6O5F7 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 Mn6O5F7 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 Mn6O5F7 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 Mn6O5F7 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↗