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DOE OSTI2020

Materials Data on Mn9(PO4)8 by Materials Project

Mn9(PO4)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mn–O bond distances ranging from 1.98–2.25 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.92–2.45 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.70 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded in a square co-planar geometry to four O2- atoms. All Mn–O bond lengths are 1.94 Å. In the fifth Mn+2.67+ site, Mn+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.70 Å. In the sixth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 2.15–2.41 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 a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.59 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 a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. 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 a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 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, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.67+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn+2.67+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn3FeO8 by Materials Project

Li3Mn3FeO8 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 to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of Li–O bond distances ranging from 1.96–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of Li–O bond distances ranging from 1.94–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–52°. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. There are six inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–56°. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–57°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–56°. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form edge-sharing OLi3Mn3 octahedra. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form edge-sharing OLi3Mn3 octahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, a cornercorner with one OLi2Mn2Fe trigonal bipyramid, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Fe square pyramids, and an edgeedge with one OLi2Mn2Fe trigonal bipyramid. In the fifth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe trigonal bipyramids that share corners with seven OLi2Mn2Fe square pyramids, edges with two OLi3Mn3 octahedra, and edges with two OLi2Mn2Fe square pyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, corners with four OLi2Mn2Fe trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Fe square pyramids. In the eighth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, corners with two equivalent OLi2Mn2Fe trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Fe square pyramids, and an edgeedge with one OLi2Mn2Fe trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Fe2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Fe2+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, corners with four OLi2Mn2Fe trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Fe square pyramids. In the twelfth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, corners with two equivalent OLi2Mn2Fe trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Fe square pyramids, and an edgeedge with one OLi2Mn2Fe trigonal bipyramid. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Fe2+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, a cornercorner with one OLi2Mn2Fe trigonal bipyramid, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Fe square pyramids, and an edgeedge with one OLi2Mn2Fe trigonal bipyramid. In the sixteenth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe trigonal bipyramids that share corners with seven OLi2Mn2Fe square pyramids, edges with two OLi3Mn3 octahedra, and edges with two OLi2Mn2Fe square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn3CrO8 by Materials Project

Li3CrMn3O8 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 to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two MnO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two MnO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two MnO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–53°. There are a spread of Li–O bond distances ranging from 1.94–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two MnO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–53°. There are a spread of Li–O bond distances ranging from 1.95–2.34 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two MnO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two MnO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Li–O bond distances ranging from 1.98–2.37 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Cr–O bond distances ranging from 2.01–2.08 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Cr–O bond distances ranging from 2.01–2.08 Å. There are six inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. In the fifth Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr6+, and two Mn+2.33+ atoms. In the second O2- site, O2- is bonded to two Li1+, one Cr6+, and two Mn+2.33+ atoms to form OLi2Mn2Cr square pyramids that share corners with two OLi2Mn2Cr square pyramids, corners with two OLi2Mn2Cr trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Cr square pyramids, and an edgeedge with one OLi2Mn2Cr trigonal bipyramid. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+2.33+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+2.33+ atoms to form edge-sharing OLi3Mn3 octahedra. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+2.33+ atoms to form edge-sharing OLi3Mn3 octahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Cr6+, and two Mn+2.33+ atoms to form distorted OLi2Mn2Cr trigonal bipyramids that share corners with seven OLi2Mn2Cr square pyramids, edges with two OLi3Mn3 octahedra, and edges with two OLi2Mn2Cr square pyramids. In the seventh O2- site, O2- is bonded to two Li1+, one Cr6+, and two Mn+2.33+ atoms to form distorted OLi2Mn2Cr square pyramids that share corners with two OLi2Mn2Cr square pyramids, corners with six OLi2Mn2Cr trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Cr square pyramids. In the eighth O2- site, O2- is bonded to two Li1+, one Cr6+, and two Mn+2.33+ atoms to form OLi2Mn2Cr square pyramids that share corners with two OLi2Mn2Cr square pyramids, corners with three OLi2Mn2Cr trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Cr square pyramids, and an edgeedge with one OLi2Mn2Cr trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr6+, and two Mn+2.33+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr6+, and two Mn+2.33+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+, one Cr6+, and two Mn+2.33+ atoms to form distorted OLi2Mn2Cr square pyramids that share corners with two OLi2Mn2Cr square pyramids, corners with four OLi2Mn2Cr trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Cr square pyramids, and an edgeedge with one OLi2Mn2Cr trigonal bipyramid. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+2.33+ atoms. In the thirteenth O2- site, O2- is bonded to two Li1+, one Cr6+, and two Mn+2.33+ atoms to form OLi2Mn2Cr square pyramids that share corners with two OLi2Mn2Cr square pyramids, corners with five OLi2Mn2Cr trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Cr square pyramids, and an edgeedge with one OLi2Mn2Cr trigonal bipyramid. In the fourteenth O2- site, O2- is bonded to two Li1+, one Cr6+, and two Mn+2.33+ atoms to form distorted OLi2Mn2Cr trigonal bipyramids that share corners with seven OLi2Mn2Cr square pyramids, a cornercorner with one OLi2Mn2Cr trigonal bipyramid, edges with two OLi3Mn3 octahedra, edges with two OLi2Mn2Cr square pyramids, and an edgeedge with one OLi2Mn2Cr trigonal bipyramid. In the fifteenth O2- site, O2- is bonded to two Li1+, one Cr6+, and two Mn+2.33+ atoms to form OLi2Mn2Cr square pyramids that share corners with two OLi2Mn2Cr square pyramids, a cornercorner with one OLi2Mn2Cr trigonal bipyramid, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Cr square pyramids, and edges with two OLi2Mn2Cr trigonal bipyramids. In the sixteenth O2- site, O2- is bonded to two Li1+, one Cr6+, and two Mn+2.33+ atoms to form distorted OLi2Mn2Cr trigonal bipyramids that share corners with seven OLi2Mn2Cr square pyramids, a cornercorner with one OLi2Mn2Cr trigonal bipyramid, edges with two OLi3Mn3 octahedra, edges with two OLi2Mn2Cr square pyramids, and an edgeedge with one OLi2Mn2Cr trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn3CoO8 by Materials Project

Li3Mn3CoO8 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 to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–50°. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of Li–O bond distances ranging from 1.96–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of Li–O bond distances ranging from 1.98–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. There are six inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–53°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–53°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–53°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Co–O bond distances ranging from 2.04–2.20 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Co–O bond distances ranging from 2.04–2.21 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Co2+ atom. In the second O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Co2+ atom to form OLi2Mn2Co square pyramids that share corners with two OLi2Mn2Co square pyramids, corners with three equivalent OLi2Mn2Co trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Co square pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Co2+ atom to form OLi2Mn2Co square pyramids that share corners with two OLi2Mn2Co square pyramids, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Co square pyramids, and an edgeedge with one OLi2Mn2Co trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Co2+ atom. In the sixth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Co2+ atom to form OLi2Mn2Co square pyramids that share corners with two OLi2Mn2Co square pyramids, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Co square pyramids, and an edgeedge with one OLi2Mn2Co trigonal bipyramid. In the seventh O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Co2+ atom to form distorted OLi2Mn2Co trigonal bipyramids that share corners with seven OLi2Mn2Co square pyramids, edges with two OLi3Mn3 octahedra, and edges with two OLi2Mn2Co square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Co2+ atom. In the ninth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Co2+ atom to form OLi2Mn2Co square pyramids that share corners with two OLi2Mn2Co square pyramids, a cornercorner with one OLi2Mn2Co trigonal bipyramid, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Co square pyramids. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form edge-sharing OLi3Mn3 octahedra. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form edge-sharing OLi3Mn3 octahedra. In the fourteenth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Co2+ atom to form OLi2Mn2Co square pyramids that share corners with two OLi2Mn2Co square pyramids, a cornercorner with one OLi2Mn2Co trigonal bipyramid, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Co square pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Co2+ atom to form OLi2Mn2Co square pyramids that share corners with two OLi2Mn2Co square pyramids, corners with two equivalent OLi2Mn2Co trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Co square pyramids. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Impacts of sulfonic acids on fungal manganese oxide production

Microbial manganese (Mn) oxidation plays a critical role in Mn(III/IV) oxide formation in modern day environmental systems. These oxidation processes and resulting biominerals are sensitive to aqueous conditions, such as pH and dissolved constituent concentrations. With Mn and sulfur (S) biogeochemical cycling closely linked in many environmental systems, and dissolved organic sulfur comprising a substantial pool of total sulfur in several environments, the impact of dissolved organic sulfur compounds on Mn redox processes is important to consider. Sulfonic acids, environmentally ubiquitous organosulfur compounds, play substantial roles in S cycling in many natural and contaminated systems. Research to assess the effects of these abundant sulfonic acids on Mn biogeochemical cycling, microbial Mn oxidation processes, and Mn biominerals is needed for understanding and predicting the impact of coupled S and Mn biogeochemical cycles, particularly in environments with dynamic redox gradients or in anthropogenically contaminated systems. Further, with research on microbial and abiotic Mn oxidation processes often using aminosulfonic acids to control pH, understanding the impact of such sulfonic acids on microbial Mn oxidation processes is critical. Several recent studies found that commonly used zwitterionic N substituted aminosulfonic acids, known as Good’s buffers, such as HEPES and MES, can alter abiotic birnessite sheet structures. Here we investigate the impact of two sulfonic acids with broad applications to natural and contaminated sites as well as laboratory settings (HEPES and MES) on fungal Mn oxidation relative to a carbonate buffer and a buffer-free control by three Ascomycete fungi known to oxidize Mn(II): Stagonospora sp. SRC1lsM3a, Paraphaeosphaeria sporulosa AP3s5–JAC2a, and Plectosphaerella cucumerina DS2psM2a2. Structural analyses of the products show that sulfonic acids promote Mn oxidation by P. cucumerina, producing hexagonally symmetric phyllomanganates analogous to hexagonal birnessite or c–disordered H + birnessite [(Ca,Na,K)(Mn 4+ ,Mn 3+ ,$\square$)O 2 nH 2 O], with solid–associated Mn(II) bound to vacancy sites and biomass, while in their absence almost all Mn remains as either aqueous Mn(II) or solid–associated Mn(II) bound to biomass. In contrast, sulfonic acids exert the opposite effect on Mn oxidation by P. sporulosa, with their presence suppressing Mn(II) oxidation to Mn(IV), likely leading to the formation of mycogenic bixbyite (Mn 3+ 2 O 3 ) while the buffer–free control forms a poorly crystalline phyllo- or tectomanganate. Meanwhile, all treatments exert a minimal effect on Mn(II) uptake from solution and Mn oxidation with Stagonospora sp., with all experimental systems and controls forming poorly crystalline, hexagonally symmetric phyllomanganates. The fact that the sulfonic acids here studied exert similar effects on Mn oxidation, but substantially different effects for each fungus, suggests they affect Mn oxidation via mechanistically similar pathways that are likely dependent on interactions with fungal exudates (which vary from species to species) or specific fungal Mn oxidation processes. Interestingly, for all fungi, MES increases Mn(III) in the resulting biominerals, while the carbonate buffer consistently decreases Mn(III). Further, these results clearly demonstrate that sulfonic acids not only alter Mn oxide structures, as has been previously noted in abiotic studies, but can interfere with Mn oxidation reactions themselves, highlighting the incredible sensitivity of both Mn oxide structures and the Mn oxidation process to the aqueous environment.

58 GEOSCIENCES↗
DOE OSTI2020

Materials Data on Li7Mn11O24 by Materials Project

Li7Mn11O24 is Hausmannite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten MnO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Li–O bond distances ranging from 1.86–2.08 Å. In the second Li1+ site, 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 53–63°. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and faces with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 1.99–2.21 Å. There are seven inequivalent Mn+3.73+ sites. In the first Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the second Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. In the third Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.12 Å. In the fourth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fifth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.02 Å. In the sixth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. In the seventh Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (1.98 Å) and two longer (2.29 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with five OLiMn3 tetrahedra, corners with two equivalent OLi2Mn3 trigonal bipyramids, and corners with three OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ 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+3.73+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with five OLiMn3 trigonal pyramids, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, corners with three OLiMn3 trigonal pyramids, and edges with two OLiMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.73+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with four OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, corners with three OLiMn3 trigonal pyramids, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the tenth O2- site, O2- is bonded to two Li1+ and three Mn+3.73+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with three OLiMn3 tetrahedra, corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMn3 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with four OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, corners with three OLiMn3 trigonal pyramids, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn+3.73+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6OF11 by Materials Project

Mn6OF11 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–F bond distances ranging from 2.10–2.21 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.37 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Mn–O bond length is 1.86 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.19 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Mn–F bond distances ranging from 2.11–2.22 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. The Mn–O bond length is 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Mn5O18 by Materials Project

La5Mn5O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.46–3.04 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.81 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.45–3.04 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.10 Å. In the fifth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.77 Å. There are five inequivalent Mn+4.20+ sites. In the first Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. In the second Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Mn–O bond distances ranging from 1.86–2.03 Å. In the third Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Mn–O bond distances ranging from 1.85–1.99 Å. In the fourth Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–O bond distances ranging from 1.87–1.97 Å. In the fifth Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Mn–O bond distances ranging from 1.85–2.00 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Mn+4.20+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+4.20+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+4.20+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mn+4.20+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Mn+4.20+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Mn+4.20+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Mn+4.20+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Mn+4.20+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+4.20+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and two Mn+4.20+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Mn+4.20+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Mn+4.20+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+4.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Mn+4.20+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Mn+4.20+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Mn+4.20+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+4.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+4.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn12O24 by Materials Project

LiMn12O24 crystallizes in the monoclinic P2/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 58–60°. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. There are seven inequivalent Mn+3.92+ sites. In the first Mn+3.92+ site, Mn+3.92+ 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 1.95–1.97 Å. In the second Mn+3.92+ site, Mn+3.92+ 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 1.94–1.98 Å. In the third Mn+3.92+ site, Mn+3.92+ 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 fourth Mn+3.92+ site, Mn+3.92+ 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 five shorter (1.95 Å) and one longer (1.97 Å) Mn–O bond length. In the fifth Mn+3.92+ site, Mn+3.92+ 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 (2.00 Å) Mn–O bond length. In the sixth Mn+3.92+ site, Mn+3.92+ 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 1.95–1.97 Å. In the seventh Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.92+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.92+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4TiMn5(PbO9)2 by Materials Project

La4TiMn5(PbO9)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.47–2.80 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 2.45–2.83 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 2.45–2.82 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 2.44–2.79 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra and faces with four PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 1.99–2.03 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 2.00–2.02 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.05 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with eight PbO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.56–3.12 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with eight PbO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.55–3.11 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, two Mn+3.20+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Ti4+, one Mn+3.20+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, one Mn+3.20+, and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, one Mn+3.20+, and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, two Mn+3.20+, and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.20+, and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, one Mn+3.20+, and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, one Mn+3.20+, and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, one Mn+3.20+, and two equivalent Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, two Mn+3.20+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La4Mn5SnO18 by Materials Project

Ba2La4Mn5SnO18 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 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 eight BaO12 cuboctahedra, faces with two equivalent SnO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–3.14 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with two equivalent SnO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–3.17 Å. There are four 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 2.46–2.83 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 2.45–2.98 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. In the fourth La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.92 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four equivalent SnO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–25°. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–25°. There are a spread of Sn–O bond distances ranging from 2.06–2.10 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.20+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Mn+3.20+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Mn+3.20+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Mn+3.20+, and one Sn4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.20+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Mn5Co(PbO9)2 by Materials Project

La4Mn5Co(PbO9)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten PbO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.50–2.97 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.80 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.79 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 2.47–2.85 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with two PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with two PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Co–O bond distances ranging from 1.98–2.05 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with five equivalent LaO12 cuboctahedra, corners with seven PbO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.59–3.03 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with five equivalent LaO12 cuboctahedra, corners with seven PbO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.57–3.10 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.20+, and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.20+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.20+, and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three La3+, two Mn+3.20+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.20+, and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Mn+3.20+, one Co4+, and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+, two Mn+3.20+, and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Mn+3.20+, one Co4+, and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Mn+3.20+, one Co4+, and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.20+, and one Co4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three La3+, one Mn+3.20+, one Co4+, and one Pb2+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.20+, one Co4+, and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, two Mn+3.20+, and one Pb2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to three La3+, two Mn+3.20+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6La2Mn7CrO24 by Materials Project

Ca6La2CrMn7O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 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 2.37–2.75 Å. In the second 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 2.38–2.72 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.79 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are two shorter (2.00 Å) and four longer (2.01 Å) Cr–O bond lengths. There are seven inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. All Mn–O bond lengths are 1.96 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There is two shorter (1.95 Å) and four longer (1.96 Å) Mn–O bond length. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There is two shorter (1.93 Å) and four longer (1.97 Å) Mn–O bond length. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.43+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.43+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Cr6+, and one Mn+3.43+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Cr6+, and one Mn+3.43+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Cr6+, and one Mn+3.43+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2O3F by Materials Project

Mn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ 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 46–51°. All Mn–O bond lengths are 1.95 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Mn–F bond lengths. In the second Mn+3.50+ site, Mn+3.50+ 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 46–52°. There is three shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. There are one shorter (2.09 Å) and one longer (2.11 Å) Mn–F bond lengths. In the third Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO5F octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. Both Mn–F bond lengths are 2.05 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. The Mn–F bond length is 2.01 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is one shorter (1.91 Å) and four longer (1.94 Å) Mn–O bond length. The Mn–F bond length is 2.01 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. The Mn–F bond length is 2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6OF11 by Materials Project

Mn6OF11 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–F bond distances ranging from 2.11–2.19 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.47 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Mn–F bond distances ranging from 2.10–2.22 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. The Mn–O bond length is 1.87 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.17 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.24 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–F bond distances ranging from 2.10–2.23 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2O3F by Materials Project

Mn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ 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 50–52°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. Both Mn–F bond lengths are 2.12 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO5F octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. All Mn–O bond lengths are 1.93 Å. Both Mn–F bond lengths are 2.06 Å. In the third Mn+3.50+ site, Mn+3.50+ 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 41–52°. There is one shorter (1.90 Å) and three longer (1.94 Å) Mn–O bond length. There are one shorter (2.05 Å) and one longer (2.08 Å) Mn–F bond lengths. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. The Mn–F bond length is 2.05 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. The Mn–F bond length is 2.07 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. The Mn–F bond length is 2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Mn11O24 by Materials Project

Na7Mn11O24 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first 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 2.32–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Na–O bond distances ranging from 2.20–2.23 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Na–O bond distances ranging from 2.20–2.23 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–75°. There are a spread of Na–O bond distances ranging from 2.13–2.20 Å. There are seven inequivalent Mn+3.73+ sites. In the first Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the second Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the third Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the fourth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fifth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. In the sixth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the seventh Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Mn+3.73+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with three ONaMn3 tetrahedra, corners with seven ONa2Mn2 trigonal pyramids, and edges with two ONaMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Mn+3.73+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Na1+ and two Mn+3.73+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with six ONaMn3 tetrahedra, corners with five ONa2Mn2 trigonal pyramids, and edges with two ONaMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONaMn3 tetrahedra, corners with seven ONa2Mn2 trigonal pyramids, an edgeedge with one ONaMn3 tetrahedra, and edges with two ONaMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with seven ONaMn3 tetrahedra, corners with five ONaMn3 trigonal pyramids, and edges with two ONa2Mn2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6OF11 by Materials Project

Mn6OF11 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. The Mn–O bond length is 1.88 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.14 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–F bond distances ranging from 2.12–2.18 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mn–F bond distances ranging from 2.09–2.18 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–F bond distances ranging from 2.13–2.18 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The Mn–O bond length is 2.01 Å. There are a spread of Mn–F bond distances ranging from 2.14–2.19 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Mn–O bond length is 2.08 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.33 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms.

36 MATERIALS SCIENCE↗