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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

High manganese redox variability and manganate predominance in temperate soil profiles as determined by X-ray absorption spectroscopy

Manganese speciation is a key to understanding the fate of contaminants, nutrients, and organic matter in soils. To date, quantification of Mn species in bulk soils has been performed mainly by sequential extraction methods and rarely supported by spectroscopic analysis. In order to obtain quantitative information on the Mn species inventory of soils, we investigated 46 soil horizons (<2-mm fraction, 45.1–2,280 mg/kg Mn) of nine typical Central European soils (Cambisols, Chernozems, Luvisols, Podzol, Stagnosol) by chemical Mn analyses and Mn K-edge X-ray absorption spectroscopy, and related speciation results to major soil properties. Amounts of Mn 2+ , Mn 3+ , and Mn 4+ and the average oxidation state of Mn were evaluated by linear combination fitting (LCF) of X-ray absorption near edge structure (XANES) spectra. Additionally, we used extended X-ray absorption fine structure (EXAFS) spectroscopy to identify and quantify major Mn species. For this, EXAFS spectra of 20 organic and mineral soil samples from five soils (Cambisols, Chernozem, Luvisol) were analyzed by LCF and shell fitting. XANES analyses revealed a high Mn redox variability in organic surface layers, with Mn 2+ being most abundant (≤100%, $\overline{x}$ = 54%), followed by Mn 3+ (≤80%, $\overline{x}$ = 32%) and Mn 4+ (≤55%, $\overline{x}$ = 14%). Mineral soil horizons contained significantly less Mn 2+ (≤56%, $\overline{x}$ = 23%), about equal quantities of Mn 3+ (≤68%, $\overline{x}$ = 31%), and were enriched in Mn 4+ (≤89%, $\overline{x}$ = 46%). EXAFS analyses implied the presence of six major Mn species groups: manganates, organically complexed Mn, Mn(III) oxyhydroxides, silicate-bound Mn, Mn oxides without tunnel- or layer structure, and physisorbed Mn. In litter horizons, Mn was mainly present in organic complexes (58–91%, $\overline{x}$ = 78%) and as physisorbed Mn (≤15%), but individual horizons also comprised manganates, Mn(III) oxyhydroxides, and silicate-bound Mn. Manganates, likely mixtures of phyllomanganates with hexagonal layer symmetry and tectomanganates, dominated in all mineral soil horizons (37–94%, $\overline{x}$ = 67%). Correlation analysis showed that manganates dissolve completely during dithionite-citrate and acid ammonium oxalate extractions, and suggested that Mn 4+ -rich manganates preferentially form under less acidic soil conditions, partly by oxidation of organically complexed Mn(II), and that they are enriched in the soil clay fraction. Mineral soil horizons also contained minor quantities of organically complexed Mn (≤39%, $\overline{x}$ = 11%), silicate-bound Mn (≤30%, $\overline{x}$ = 8%), Mn(III) oxyhydroxides (≤37%, $\overline{x}$ = 7%), Mn oxides without tunnel- or layer structure (≤18%, $\overline{x}$ = 5%), and physisorbed Mn (≤14%, $\overline{x}$ <1%). The detection of Mn(III) oxyhydroxides such as feitknechtite (β-MnOOH) or groutite (α-MnOOH) as well as the spinel hausmannite (Mn 3 O 4 ) in acidic soils is remarkable, since their formation is normally linked to neutral or alkaline pH conditions. Minor contributions of silicate-bound Mn indicate the release of Mn from primary minerals already at early stages of soil formation, and low concentrations of physisorbed Mn suggest that exchangeable Mn is rapidly converted into manganates in oxic soils. In conclusion, the predominance of manganates in mineral soils has far-reaching implications for the functioning of soils and biogeochemical element cycles, as these minerals play an important role in metal binding, plant nutrition, and redox-related processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Mn17Nb31N48 by Materials Project

Nb31Mn17N48 is Caswellsilverite-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are nine inequivalent Nb sites. In the first Nb site, Nb is bonded to six N atoms to form distorted NbN6 pentagonal pyramids that share corners with two NbN6 octahedra, corners with four MnN6 octahedra, edges with two NbN6 octahedra, edges with four MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Nb–N bond distances ranging from 2.20–2.23 Å. In the second Nb site, Nb is bonded to six N atoms to form distorted NbN6 pentagonal pyramids that share a cornercorner with one NbN6 octahedra, corners with five MnN6 octahedra, an edgeedge with one NbN6 octahedra, edges with five MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nb–N bond distances ranging from 2.18–2.23 Å. In the third Nb site, Nb is bonded to six N atoms to form distorted NbN6 pentagonal pyramids that share corners with two NbN6 octahedra, corners with four MnN6 octahedra, edges with two NbN6 octahedra, edges with four MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–N bond distances ranging from 2.19–2.25 Å. In the fourth Nb site, Nb is bonded to six N atoms to form distorted NbN6 pentagonal pyramids that share corners with two NbN6 octahedra, corners with four MnN6 octahedra, edges with two NbN6 octahedra, edges with four MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Nb–N bond distances ranging from 2.20–2.22 Å. In the fifth Nb site, Nb is bonded to six N atoms to form NbN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.15 Å) and three longer (2.16 Å) Nb–N bond lengths. In the sixth Nb site, Nb is bonded to six equivalent N atoms to form NbN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Nb–N bond lengths are 2.18 Å. In the seventh Nb site, Nb is bonded to six equivalent N atoms to form NbN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Nb–N bond lengths are 2.16 Å. In the eighth Nb site, Nb is bonded to six N atoms to form NbN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.15 Å) and three longer (2.17 Å) Nb–N bond lengths. In the ninth Nb site, Nb is bonded to six equivalent N atoms to form NbN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Nb–N bond lengths are 2.18 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent N atoms to form MnN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Mn–N bond lengths are 2.17 Å. In the second Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.14 Å) and three longer (2.17 Å) Mn–N bond lengths. In the third Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.14 Å) and three longer (2.16 Å) Mn–N bond lengths. In the fourth Mn site, Mn is bonded to six equivalent N atoms to form MnN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Mn–N bond lengths are 2.15 Å. In the fifth Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.15 Å) and three longer (2.16 Å) Mn–N bond lengths. In the sixth Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.11 Å) and three longer (2.14 Å) Mn–N bond lengths. In the seventh Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.15 Å) and three longer (2.17 Å) Mn–N bond lengths. In the eighth Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.13 Å) and three longer (2.14 Å) Mn–N bond lengths. In the ninth Mn site, Mn is bonded to six equivalent N atoms to form MnN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with six NbN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Mn–N bond lengths are 2.15 Å. In the tenth Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.10 Å) and three longer (2.13 Å) Mn–N bond lengths. There are eight inequivalent N sites. In the first N site, N is bonded to four Nb and two Mn atoms to form a mixture of edge, face, and corner-sharing NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the second N site, N is bonded to three equivalent Nb and three Mn atoms to form NMn3Nb3 octahedra that share corners with nine NMnNb5 octahedra, edges with nine NMn3Nb3 octahedra, and a faceface with one NMnNb5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. In the third N site, N is bonded to four Nb and two Mn atoms to form a mixture of edge, face, and corner-sharing NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the fourth N site, N is bonded to four Nb and two Mn atoms to form a mixture of edge, face, and corner-sharing NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the fifth N site, N is bonded to four Nb and two Mn atoms to form a mixture of edge, face, and corner-sharing NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the sixth N site, N is bonded to five Nb and one Mn atom to form NMnNb5 octahedra that share corners with nine NMn3Nb3 octahedra, edges with nine equivalent NMnNb5 octahedra, and a faceface with one NMn3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the seventh N site, N is bonded to three equivalent Nb and three Mn atoms to form NMn3Nb3 octahedra that share corners with nine NMn3Nb3 octahedra, edges with nine NMn3Nb3 octahedra, and a faceface with one NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. In the eighth N site, N is bonded to four Nb and two Mn atoms to form NMn2Nb4 octahedra that share corners with nine NMn2Nb4 octahedra, edges with nine NMn2Nb4 octahedra, and a faceface with one NMn3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Ge2 by Materials Project

Mn5Ge2 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four Mn and four Ge atoms. There are a spread of Mn–Mn bond distances ranging from 2.60–2.65 Å. There are a spread of Mn–Ge bond distances ranging from 2.41–2.45 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to one Mn and four Ge atoms. The Mn–Mn bond length is 2.60 Å. There are a spread of Mn–Ge bond distances ranging from 2.47–2.56 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to six Mn and four Ge atoms. All Mn–Mn bond lengths are 2.51 Å. There are three shorter (2.49 Å) and one longer (2.68 Å) Mn–Ge bond lengths. In the fourth Mn site, Mn is bonded in a 3-coordinate geometry to one Mn and four Ge atoms. The Mn–Mn bond length is 2.52 Å. There are a spread of Mn–Ge bond distances ranging from 2.52–2.86 Å. In the fifth Mn site, Mn is bonded in a 1-coordinate geometry to six Mn and five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.49–2.70 Å. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to four Ge atoms. There are three shorter (2.52 Å) and one longer (2.64 Å) Mn–Ge bond lengths. In the seventh Mn site, Mn is bonded in a 4-coordinate geometry to four Ge atoms. There are three shorter (2.52 Å) and one longer (2.64 Å) Mn–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Mn atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to eleven Mn atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to ten Mn atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to ten Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3La5Mn6(CuO12)2 by Materials Project

Ca3La5Mn6(CuO12)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.03 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.95 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.94 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.95 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.94 Å. There are six inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the second Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the third Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fourth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fifth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the sixth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are four shorter (1.96 Å) and two longer (2.15 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Cu–O bond distances ranging from 1.96–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.83+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.83+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.83+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+, one Mn+3.83+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.83+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.83+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.83+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one La3+, and two Mn+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Si2 by Materials Project

Mn5Si2 is beta Plutonium-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to one Mn and five Si atoms. The Mn–Mn bond length is 2.64 Å. There are a spread of Mn–Si bond distances ranging from 2.43–2.64 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Mn and two equivalent Si atoms. There are one shorter (2.30 Å) and one longer (2.45 Å) Mn–Mn bond lengths. There are one shorter (2.30 Å) and one longer (2.37 Å) Mn–Si bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Mn and four Si atoms. There are one shorter (2.65 Å) and two longer (2.66 Å) Mn–Mn bond lengths. There are a spread of Mn–Si bond distances ranging from 2.54–2.65 Å. In the fourth Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent Mn and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.42 Å. Both Mn–Si bond lengths are 2.34 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Mn and two equivalent Si atoms. There are two shorter (2.54 Å) and two longer (2.62 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.49 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn and two Si atoms. The Mn–Mn bond length is 2.24 Å. There are one shorter (2.30 Å) and one longer (2.35 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to seven Mn atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Mn17C2 by Materials Project

Nd2Mn17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a distorted bent 120 degrees geometry to nine Mn and two equivalent C atoms. There are a spread of Nd–Mn bond distances ranging from 3.00–3.42 Å. Both Nd–C bond lengths are 2.54 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 1-coordinate geometry to one Nd and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.27–2.68 Å. In the second Mn site, Mn is bonded to two equivalent Nd and ten Mn atoms to form distorted MnNd2Mn10 cuboctahedra that share corners with six MnNd2Mn10 cuboctahedra, corners with four equivalent CNd2Mn4 octahedra, edges with three MnNd2Mn10 cuboctahedra, edges with two equivalent CNd2Mn4 octahedra, and faces with seven MnNd2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Mn–Mn bond distances ranging from 2.39–2.72 Å. In the third Mn site, Mn is bonded in a single-bond geometry to six Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.41–2.58 Å. The Mn–C bond length is 1.89 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Nd and ten Mn atoms. All Mn–Mn bond lengths are 2.41 Å. In the fifth Mn site, Mn is bonded to two equivalent Nd and ten Mn atoms to form distorted MnNd2Mn10 cuboctahedra that share corners with six MnNd2Mn10 cuboctahedra, corners with two equivalent CNd2Mn4 octahedra, edges with four MnNd3Mn9 cuboctahedra, faces with six MnNd2Mn10 cuboctahedra, and faces with two equivalent CNd2Mn4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.42 Å) and two longer (2.45 Å) Mn–Mn bond lengths. In the sixth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. The Mn–Mn bond length is 2.67 Å. The Mn–C bond length is 1.91 Å. In the seventh Mn site, Mn is bonded to three equivalent Nd and nine Mn atoms to form distorted MnNd3Mn9 cuboctahedra that share corners with eight MnNd2Mn10 cuboctahedra, corners with four equivalent CNd2Mn4 octahedra, edges with three MnNd2Mn10 cuboctahedra, faces with seven MnNd2Mn10 cuboctahedra, and faces with two equivalent CNd2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 61–70°. C is bonded to two equivalent Nd and four Mn atoms to form CNd2Mn4 octahedra that share corners with ten MnNd2Mn10 cuboctahedra, corners with two equivalent CNd2Mn4 octahedra, edges with two equivalent MnNd2Mn10 cuboctahedra, and faces with four MnNd3Mn9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn7O14 by Materials Project

LiMn7O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. There are eight inequivalent Mn+3.86+ sites. In the first Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the third Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the fourth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fifth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the sixth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the seventh Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There is four shorter (1.96 Å) and two longer (1.99 Å) Mn–O bond length. In the eighth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.16 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.86+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.86+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.86+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.86+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.86+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.86+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.86+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.86+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.86+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.86+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.86+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.86+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3SiIr by Materials Project

Mn3IrSi is beta-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–2.77 Å. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are one shorter (2.67 Å) and two longer (2.77 Å) Mn–Mn bond lengths. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are one shorter (2.70 Å) and one longer (2.77 Å) Mn–Mn bond lengths. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–2.77 Å. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–2.77 Å. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. Ir is bonded to nine Mn and three equivalent Si atoms to form IrMn9Si3 cuboctahedra that share corners with six equivalent IrMn9Si3 cuboctahedra, corners with nine equivalent SiMn9Ir3 cuboctahedra, faces with four equivalent SiMn9Ir3 cuboctahedra, and faces with six equivalent IrMn9Si3 cuboctahedra. All Ir–Si bond lengths are 2.42 Å. Si is bonded to nine Mn and three equivalent Ir atoms to form distorted SiMn9Ir3 cuboctahedra that share corners with six equivalent SiMn9Ir3 cuboctahedra, corners with nine equivalent IrMn9Si3 cuboctahedra, faces with four equivalent IrMn9Si3 cuboctahedra, and faces with six equivalent SiMn9Ir3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn15O32 by Materials Project

Li2Mn15O32 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is three shorter (1.95 Å) and one longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is three shorter (1.93 Å) and one longer (2.01 Å) Li–O bond length. There are seven inequivalent Mn+4.13+ sites. In the first Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.97 Å. In the second Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the third Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the fourth Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the fifth Mn+4.13+ site, Mn+4.13+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.94 Å) and one longer (2.05 Å) Mn–O bond length. In the sixth Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the seventh Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.93 Å) and three longer (1.96 Å) Mn–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+4.13+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Mn+4.13+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.13+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three equivalent Mn+4.13+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.13+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.13+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn+4.13+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.13+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.13+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three equivalent Mn+4.13+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+4.13+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Mn7O16 by Materials Project

Na5Mn7O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.66–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 1.93–2.79 Å. In the third Na1+ site, Na1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.05–2.78 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 1.94–2.79 Å. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.66–2.94 Å. There are seven inequivalent Mn+3.86+ sites. In the first Mn+3.86+ site, Mn+3.86+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Mn–O bond lengths are 1.58 Å. In the second Mn+3.86+ site, Mn+3.86+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.53–2.36 Å. In the third Mn+3.86+ site, Mn+3.86+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.54–2.00 Å. In the fourth Mn+3.86+ site, Mn+3.86+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.55–1.99 Å. In the fifth Mn+3.86+ site, Mn+3.86+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.57–2.56 Å. In the sixth Mn+3.86+ site, Mn+3.86+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.57–2.56 Å. In the seventh Mn+3.86+ site, Mn+3.86+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.53–2.35 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Mn+3.86+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Mn+3.86+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Mn+3.86+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Mn+3.86+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Mn+3.86+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Mn+3.86+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Mn+3.86+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Mn+3.86+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Mn+3.86+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Mn+3.86+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Mn+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Mn+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Mn+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Mn+3.86+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Mn+3.86+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Mn+3.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn12Ni3O32 by Materials Project

Li9Mn12Ni3O32 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There is one shorter (1.95 Å) and three longer (1.99 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.13 Å. There are seven inequivalent Mn+4.08+ sites. In the first Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the second Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.99 Å. In the third Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the fourth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the fifth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the sixth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. In the seventh Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.06 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OLiMn2Ni tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with two OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the third O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn2Ni tetrahedra, corners with six OLiMn3 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share a cornercorner with one OLiMn2Ni tetrahedra, corners with seven OLi2Mn2 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni tetrahedra that share a cornercorner with one OLiMn2Ni tetrahedra, corners with six OLiMn3 trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with eight OLi2Mn2 trigonal pyramids and an edgeedge with one OLiMn2Ni tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OLiMn2Ni tetrahedra, corners with seven OLi2Mn2 trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with seven OLi2Mn2 trigonal pyramids and an edgeedge with one OLiMn2Ni trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with nine OLi2Mn2 trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn+4.08+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent OLiMn2Ni tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with two OLiMn2Ni trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with seven OLi2Mn2 trigonal pyramids and edges with two OLiMn2Ni trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn7V12O48 by Materials Project

Li9V12Mn7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.96–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–72°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.97–2.37 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 2.00–2.37 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–73°. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–68°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of V–O bond distances ranging from 1.65–1.80 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of V–O bond distances ranging from 1.65–1.81 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of V–O bond distances ranging from 1.64–1.85 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–68°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–68°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form distorted VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of V–O bond distances ranging from 1.63–1.91 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of V–O bond distances ranging from 1.66–1.79 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–67°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are seven inequivalent Mn+3.86+ sites. In the first Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.03 Å. In the second Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the third Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the fourth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. In the fifth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the sixth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.88–2.19 Å. In the seventh Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.04 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn+3.86+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn+3.86+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Ga by Materials Project

Mn4Ga crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Mn sites. In the first Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with twelve MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with twelve MnMn9Ga3 cuboctahedra. There are three shorter (2.40 Å) and six longer (2.56 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.62 Å. In the second Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent GaMn6Ga6 cuboctahedra, corners with nine MnMn9Ga3 cuboctahedra, edges with three equivalent GaMn6Ga6 cuboctahedra, edges with twenty-one MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. There are six shorter (2.56 Å) and three longer (2.58 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent GaMn6Ga6 cuboctahedra, corners with nine MnMn9Ga3 cuboctahedra, edges with three equivalent GaMn6Ga6 cuboctahedra, edges with twenty-one MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. There are three shorter (2.40 Å) and six longer (2.56 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent GaMn6Ga6 cuboctahedra, corners with nine MnMn9Ga3 cuboctahedra, edges with three equivalent GaMn6Ga6 cuboctahedra, edges with twenty-one MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.58 Å. In the fifth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent GaMn6Ga6 cuboctahedra, corners with nine MnMn9Ga3 cuboctahedra, edges with three equivalent GaMn6Ga6 cuboctahedra, edges with twenty-one MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. There are three shorter (2.40 Å) and six longer (2.56 Å) Mn–Mn bond lengths. In the sixth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent GaMn6Ga6 cuboctahedra, corners with nine MnMn9Ga3 cuboctahedra, edges with three equivalent GaMn6Ga6 cuboctahedra, edges with twenty-one MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.58 Å. In the seventh Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent GaMn6Ga6 cuboctahedra, corners with nine MnMn9Ga3 cuboctahedra, edges with three equivalent GaMn6Ga6 cuboctahedra, edges with twenty-one MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. There are three shorter (2.40 Å) and six longer (2.56 Å) Mn–Mn bond lengths. Ga is bonded to six equivalent Mn and six equivalent Ga atoms to form GaMn6Ga6 cuboctahedra that share corners with six MnMn12 cuboctahedra, corners with six equivalent GaMn6Ga6 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with twelve equivalent MnMn9Ga3 cuboctahedra. All Ga–Ga bond lengths are 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O7F5 by Materials Project

Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mn–O bond distances ranging from 2.00–2.03 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Mn–F bond lengths. In the second Mn+3.17+ site, Mn+3.17+ 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 42–56°. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.16 Å. In the third Mn+3.17+ site, Mn+3.17+ 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 45–61°. There is one shorter (1.93 Å) and two longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.02–2.10 Å. In the fourth Mn+3.17+ site, Mn+3.17+ 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 43–55°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. There are one shorter (2.04 Å) and one longer (2.12 Å) Mn–F bond lengths. In the fifth Mn+3.17+ site, Mn+3.17+ 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 47–61°. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. There are one shorter (2.18 Å) and one longer (2.19 Å) Mn–F bond lengths. In the sixth Mn+3.17+ site, Mn+3.17+ 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 42–57°. There is two shorter (1.94 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.98–2.10 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.17+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3(O2F)2 by Materials Project

Mn3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. The Mn–F bond length is 2.39 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. There are one shorter (2.18 Å) and one longer (2.21 Å) Mn–F bond lengths. In the third Mn+3.33+ site, Mn+3.33+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. The Mn–F bond length is 2.24 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. There are a spread of Mn–F bond distances ranging from 1.96–2.09 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Mn–O bond distances ranging from 1.85–1.92 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mn–F bond lengths. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. There are a spread of Mn–F bond distances ranging from 1.97–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3(O2F)2 by Materials Project

Mn3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–O bond distances ranging from 1.88–2.08 Å. The Mn–F bond length is 2.02 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are one shorter (2.03 Å) and one longer (2.10 Å) Mn–F bond lengths. In the third Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is two shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. There are one shorter (2.11 Å) and one longer (2.13 Å) Mn–F bond lengths. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. There are one shorter (2.05 Å) and one longer (2.07 Å) Mn–F bond lengths. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Mn–O bond distances ranging from 1.84–1.88 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.10 Å. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) Mn–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O7F5 by Materials Project

Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. The Mn–F bond length is 2.30 Å. In the second Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–54°. 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 2.03–2.08 Å. In the third Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. There are one shorter (2.09 Å) and one longer (2.34 Å) Mn–F bond lengths. In the fourth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.05 Å. In the fifth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. 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 2.01–2.15 Å. In the sixth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is one shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O7F5 by Materials Project

Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ 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 43–61°. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Mn–F bond lengths. In the second Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. There are one shorter (2.02 Å) and one longer (2.06 Å) Mn–F bond lengths. In the third Mn+3.17+ site, Mn+3.17+ 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 42–61°. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.29 Å. In the fourth Mn+3.17+ site, Mn+3.17+ 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 42–61°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Mn–F bond lengths. In the fifth Mn+3.17+ site, Mn+3.17+ 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 42–62°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.08 Å. In the sixth Mn+3.17+ site, Mn+3.17+ 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 45–62°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.17+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms.

36 MATERIALS SCIENCE↗