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DOE OSTI2020

Materials Data on Na2MnPCO7 by Materials Project

Na2MnCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.69 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.24 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Mn2RuO9 by Materials Project

Ba3Mn2RuO9 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight BaO12 cuboctahedra, faces with three equivalent MnO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ba–O bond distances ranging from 2.92–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, and faces with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.92–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.92–3.03 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.02 Å) and three longer (2.04 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one MnO6 octahedra, and a faceface with one RuO6 octahedra. There is three shorter (1.92 Å) and three longer (1.96 Å) Mn–O bond length. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.96 Å) and three longer (2.03 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mn3+, and one Ru6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn3+, and one Ru6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTbMn2O6 by Materials Project

TbBaMn2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.00 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.38–2.69 Å. In the second Tb4+ site, Tb4+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.41–2.82 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Mn–O bond distances ranging from 1.91–2.07 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Tb4+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Tb4+, and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Tb4+, and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Tb4+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Tb4+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Tb4+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Tb4+, and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Tb4+, and two Mn3+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the tenth O2- site, O2- is bonded to four Ba2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Tb4+ and two Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb4+ and two Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4LaMn5O13 by Materials Project

Sr4LaMn5O13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.96 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.87 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra, faces with four MnO5 square pyramids, and faces with four MnO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.79–3.14 Å. La3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.55–2.78 Å. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two MnO5 square pyramids, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 square pyramids, corners with two MnO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.92–2.07 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 square pyramids, corners with two MnO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mn–O bond distances ranging from 1.95–2.06 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the fifth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two equivalent Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two equivalent Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the eleventh O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–55°. In the thirteenth O2- site, O2- is bonded to three Sr2+, one La3+, and two equivalent Mn3+ atoms to form distorted corner-sharing OSr3LaMn2 octahedra. The corner-sharing octahedra tilt angles range from 6–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnFe3(PO4)6 by Materials Project

Li6MnFe3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.55 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.42 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.57 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.59 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.54 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.27 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Li1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnO2 by Materials Project

KMnO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.14 Å. Mn3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NaMnF6 by Materials Project

Cs2NaMnF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four MnF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cs–F bond distances ranging from 3.20–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent MnF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cs–F bond distances ranging from 3.22–3.36 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.28 Å) and three longer (2.42 Å) Na–F bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 octahedra. All Mn–F bond lengths are 1.96 Å. In the second Mn3+ site, Mn3+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Mn–F bond lengths are 2.02 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Mn3V4O16 by Materials Project

Cs3V4Mn3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.64 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.54 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four VO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four VO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one V5+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one V5+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one V5+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one V5+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Mn2O5 by Materials Project

Ba2Mn2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.36 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.06 Å) and two longer (2.36 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There is three shorter (1.88 Å) and one longer (1.93 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnH8(SO6)2 by Materials Project

LiMnH8(SO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.70 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.68 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There are one shorter (1.98 Å) and one longer (2.02 Å) Li–O bond lengths. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.08 Å. There are thirty-two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the twenty-second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the twenty-seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the twenty-eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the twenty-ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirty-first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the thirty-second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mn3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn3+, and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn3+, and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two H1+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn3+ and two H1+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and two H1+ atoms. In the thirty-fifth O2- site, O2- i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2P4O13 by Materials Project

Mn2P4O13 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KMnF6 by Materials Project

Cs2KMnF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent MnF6 octahedra. There are four shorter (3.22 Å) and eight longer (3.31 Å) Cs–F bond lengths. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.61 Å) and four longer (2.63 Å) K–F bond lengths. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and two longer (2.14 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one K1+, and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La7Ti3Mn7O30 by Materials Project

Sr3La7Ti3Mn7O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.87 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.83 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.82 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.84 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.84 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.84 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. There are seven inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Mn–O bond distances ranging from 2.00–2.03 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Mn–O bond distances ranging from 2.03–2.10 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.99–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Mn–O bond distances ranging from 1.99–2.05 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.98–2.02 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ti4+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, one Ti4+, and one Mn3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ti4+, and one Mn3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ti4+, and one Mn3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+, one Ti4+, and one Mn3+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ti4+, and one Mn3+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ti4+, and one Mn3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ti4+, and one Mn3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ti4+, and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn(PO3)4 by Materials Project

LiMn(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.60 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAlB2(PbO4)2 by Materials Project

MnAlB2(PbO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent AlO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.26 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent MnO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded to one Mn3+, one Al3+, and two equivalent Pb2+ atoms to form distorted corner-sharing OMnAlPb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one B3+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one B3+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn5(PO4)6 by Materials Project

Li3Mn5(PO4)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.49 Å) Li–O bond lengths. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Mn–O bond distances ranging from 1.90–2.12 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 1.92–2.22 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3LaMn3(AsO5)3 by Materials Project

Na3LaMn3(AsO5)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.11 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.54 Å) and six longer (2.62 Å) La–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.16 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Mn3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four equivalent Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, one Mn3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2O2F3 by Materials Project

LiMn2O2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to two equivalent O2- and four F1- atoms. Both Li–O bond lengths are 2.63 Å. There are two shorter (1.84 Å) and two longer (2.25 Å) Li–F bond lengths. Mn3+ is bonded to three equivalent 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 50–55°. 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 1.93–2.35 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and three equivalent Mn3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn3+ atoms to form corner-sharing FLi2Mn2 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗