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DOE OSTI2020

Materials Data on Mn12HO24 by Materials Project

Mn12HO24 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Mn+3.92+ sites. In the first Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fifth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the sixth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the seventh Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. In the ninth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the tenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eleventh Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the twelfth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the thirteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fifteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the sixteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the seventeenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. In the eighteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the nineteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the twentieth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the twenty-first Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the twenty-second Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the twenty-third Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the twenty-fourth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.04 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.92+ and one H1+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.92+ and one H1+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La17Mn17O54 by Materials Project

La17Mn17O54 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.39–3.27 Å. In the second La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.40–3.21 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.45–3.17 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.15 Å. In the fifth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.39–3.20 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.46–3.15 Å. In the seventh La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.43–3.20 Å. In the eighth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.43–3.19 Å. In the ninth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. In the tenth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.80 Å. In the eleventh La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. In the twelfth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.43–3.19 Å. In the thirteenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.41–3.15 Å. In the fourteenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.44–3.18 Å. In the fifteenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.45–3.17 Å. In the sixteenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.41–3.21 Å. In the seventeenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.39–3.29 Å. There are seventeen inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the second Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the third Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. In the fourth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. In the fifth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the sixth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–22°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the seventh Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the eighth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the ninth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the tenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the seventeenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is two shorter (1.89 Å) and four longer (2.00 Å) Mn–O bond length. There are fifty-four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the second O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the third O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the fifth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the seventh O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the thirteenth O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two La and two Mn atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to three La and two Mn atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two La and two Mn atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three La and two Mn atoms. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to three La and two Mn atoms. In the twenty-seventh O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the twenty-eighth O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the thirtieth O site, O is bonded in a distorted linear geometry to three La and two Mn atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to three La and two Mn atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to three La and two Mn atoms. In the thirty-fifth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the thirty-eighth O site, O is bonded in a distorted linear geometry to three La and two Mn atoms. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to three La and two Mn atoms. In the fortieth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the forty-first O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the forty-second O site, O is bonded in a 3-coordinate geometry to three La and two Mn atoms. In the forty-third O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the forty-fourth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to three La and two Mn atoms. In the forty-sixth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the forty-seventh O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the forty-eighth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the forty-ninth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the fiftieth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the fifty-first O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the fifty-second O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the fifty-third O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the fifty-fourth O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd20Mn20O59 by Materials Project

Nd20Mn20O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.70 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.70 Å. In the fourth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.68 Å. In the fifth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.69 Å. In the sixth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.69 Å. In the seventh Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.69 Å. In the eighth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.80 Å. In the ninth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.69 Å. In the tenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.68 Å. In the eleventh Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.73 Å. In the twelfth Nd site, Nd is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.84 Å. In the thirteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.68 Å. In the fourteenth Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.68 Å. In the fifteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.72 Å. In the sixteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.70 Å. In the seventeenth Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.61 Å. In the eighteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.71 Å. In the nineteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.70 Å. In the twentieth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.70 Å. There are twenty inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the second Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. In the fourth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the fifth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the eighth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the ninth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the tenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the twelfth Mn site, Mn is bonded to five O atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Mn–O bond distances ranging from 1.98–2.19 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. In the seventeenth Mn site, Mn is bonded to five O atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Mn–O bond distances ranging from 1.97–2.19 Å. In the eighteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 Å. In the nineteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the twentieth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the third O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the fourteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-seventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-eighth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-nint

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9LaMn10O30 by Materials Project

Ca9LaMn10O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen 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 2.31–2.74 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 2.33–2.72 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.73 Å. In the fourth 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 2.33–2.74 Å. In the fifth 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 2.33–2.73 Å. In the sixth 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 2.34–2.74 Å. In the seventh 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 2.33–2.73 Å. In the eighth 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 2.32–2.72 Å. In the ninth 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 2.33–2.74 Å. In the tenth 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 2.33–2.74 Å. In the eleventh 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 2.32–2.73 Å. In the twelfth 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 2.34–2.74 Å. In the thirteenth 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 2.32–2.72 Å. In the fourteenth 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 2.33–2.73 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the sixteenth 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 2.34–2.72 Å. In the seventeenth 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 2.33–2.74 Å. In the eighteenth 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 2.32–2.72 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.90 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.90 Å. There are twenty inequivalent Mn+3.90+ sites. In the first Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the third Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the fourth Mn+3.90+ site, Mn+3.90+ 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 1.92–1.97 Å. In the fifth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the sixth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the seventh Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the eighth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the ninth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the tenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the eleventh Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the twelfth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the thirteenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourteenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the fifteenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the sixteenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the seventeenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the eighteenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the nineteenth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the twentieth Mn+3.90+ site, Mn+3.90+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.90+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Mn+3.90+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.90+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.90+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Mn+3.90+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.90+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.90+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.90+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.90+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.90+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.90+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn20O40 by Materials Project

Li9Mn20O40 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.96–2.06 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 55–62°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the third 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 54–67°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fourth 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 50–68°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the fifth 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 52–65°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the sixth 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 56–63°. There are three shorter (2.00 Å) and one longer (2.03 Å) Li–O bond lengths. In the seventh 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 55–62°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the eighth 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 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the ninth 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 55–62°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. There are twenty inequivalent Mn+3.55+ sites. In the first Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the second Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the third Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 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+3.55+ site, Mn+3.55+ 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 1.89–1.99 Å. In the fifth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the sixth Mn+3.55+ site, Mn+3.55+ 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 1.90–1.99 Å. In the seventh Mn+3.55+ site, Mn+3.55+ 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 1.95–2.23 Å. In the eighth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the ninth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the tenth Mn+3.55+ site, Mn+3.55+ 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 1.92–1.98 Å. In the eleventh Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. In the twelfth Mn+3.55+ site, Mn+3.55+ 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 1.91–1.99 Å. In the thirteenth Mn+3.55+ site, Mn+3.55+ 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 1.93–2.22 Å. In the fourteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the fifteenth Mn+3.55+ site, Mn+3.55+ 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 1.91–1.98 Å. In the sixteenth Mn+3.55+ site, Mn+3.55+ 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 1.91–1.98 Å. In the seventeenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the eighteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 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 nineteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the twentieth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the thirty-six

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn29H2 by Materials Project

Mn29H2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to sixteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.68–2.71 Å. In the second Mn site, Mn is bonded in a 1-coordinate geometry to twelve Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.19–2.84 Å. The Mn–H bond length is 2.48 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.18–2.84 Å. In the fourth Mn site, Mn is bonded in a 1-coordinate geometry to twelve Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.28–2.83 Å. The Mn–H bond length is 2.48 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to seven Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.37–2.82 Å. The Mn–H bond length is 1.90 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.18–2.84 Å. In the seventh Mn site, Mn is bonded in a single-bond geometry to six Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.37–2.82 Å. The Mn–H bond length is 1.90 Å. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.26–2.83 Å. In the ninth Mn site, Mn is bonded in a single-bond geometry to seven Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.52–2.79 Å. The Mn–H bond length is 1.81 Å. In the tenth Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.52–2.83 Å. In the eleventh Mn site, Mn is bonded in a single-bond geometry to six Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.52–2.79 Å. The Mn–H bond length is 1.81 Å. In the twelfth Mn site, Mn is bonded in a single-bond geometry to eight Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.50–2.82 Å. The Mn–H bond length is 1.90 Å. In the thirteenth Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.52–2.83 Å. In the fourteenth Mn site, Mn is bonded in a single-bond geometry to seven Mn and one H atom. There are one shorter (2.51 Å) and one longer (2.81 Å) Mn–Mn bond lengths. The Mn–H bond length is 1.90 Å. In the fifteenth Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are one shorter (2.53 Å) and one longer (2.83 Å) Mn–Mn bond lengths. In the sixteenth Mn site, Mn is bonded in a 3-coordinate geometry to sixteen Mn atoms. In the seventeenth Mn site, Mn is bonded in a 3-coordinate geometry to sixteen Mn atoms. In the eighteenth Mn site, Mn is bonded in a 3-coordinate geometry to sixteen Mn atoms. H is bonded in a distorted pentagonal pyramidal geometry to eight Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn27Nb13O60 by Materials Project

Nb13Mn27O60 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Nb–O bond distances ranging from 2.01–2.13 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.13 Å. In the sixth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the eighth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Nb–O bond distances ranging from 1.93–2.19 Å. In the ninth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Nb–O bond distances ranging from 1.85–2.37 Å. In the tenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with nine MnO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with nine MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with eight MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, an edgeedge with one MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Nb–O bond distances ranging from 1.91–2.23 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six MnO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and a faceface with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are twenty-seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.40 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.35 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.38 Å. In the fourth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.34 Å. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.34 Å. In the sixth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.39 Å. In the seventh Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.34 Å. In the eighth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.43 Å. In the ninth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with six NbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of Mn–O bond distances ranging from 2.06–2.42 Å. In the tenth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.42 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with nine MnO6 octahedra, edges with three NbO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Mn–O bond distances ranging from 1.99–2.30 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three MnO6 octahedra, corners with six NbO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Mn–O bond distances ranging from 2.11–2.37 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three NbO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.27 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with nine MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NbO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Mn–O bond distances ranging from 2.02–2.30 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three NbO6 octahedra, corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Mn–O bond distances ranging from 2.14–2.30 Å. In the seventeenth Mn site, Mn is bonded to six O atoms to form a mixture of face, edge, and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Mn–O bond distances ranging from 2.02–2.11 Å. In the eighteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with nine MnO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Mn–O bond distances ranging from 2.03–2.20 Å. In the nineteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with five MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Mn–O bond distances ranging from 2.03–2.32 Å. In the twentieth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with eight MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Mn–O bond distances ranging from 2.12–2.25 Å. In the twenty-first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.39 Å. In the twenty-second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six NbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mn–O bond distances ranging from 2.10–2.30 Å. In the twenty-third Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Mn–O bond distances ranging from 2.08–2.26 Å. In the twenty-fourth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.66 Å. In the twenty-fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Mn–O bond distances ranging from 2.03–2.32 Å. In the twenty-sixth Mn site, Mn is bonded to six O atoms to form distorted MnO6 pentagonal pyramids that share corners with three NbO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.33 Å. In the twenty-seventh Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.60 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the second O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the third O site, O is bonded to two Nb and two Mn atoms to form distorted edge-sharing OMn2Nb2 trigonal pyramids. In the fourth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the fifth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nb and two Mn atoms. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the ninth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2O4 by Materials Project

LiMn2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Li1+ sites. In the first 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 54–65°. There are two shorter (1.97 Å) and two longer (2.07 Å) Li–O bond lengths. 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 54–65°. There are two shorter (1.98 Å) and two longer (2.07 Å) Li–O bond lengths. In the third 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 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fourth 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 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth 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 56–63°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the sixth 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 54–65°. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the seventh 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 54–64°. There are two shorter (2.00 Å) and two longer (2.08 Å) Li–O bond lengths. In the eighth 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 54–63°. There is three shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. In the ninth 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 54–65°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the tenth 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 54–64°. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the eleventh 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 54–64°. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the twelfth 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 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the thirteenth 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 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fourteenth 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 55–65°. There are two shorter (1.97 Å) and two longer (2.07 Å) Li–O bond lengths. In the fifteenth 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 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the sixteenth 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 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the seventeenth 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 54–62°. All Li–O bond lengths are 1.97 Å. In the eighteenth 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 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are thirty-six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ 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 1.93–1.98 Å. In the second Mn+3.50+ site, Mn+3.50+ 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 1.92–2.16 Å. In the third Mn+3.50+ site, Mn+3.50+ 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 1.92–2.16 Å. In the fourth Mn+3.50+ site, Mn+3.50+ 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 1.91–1.99 Å. In the fifth Mn+3.50+ site, Mn+3.50+ 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 1.93–1.98 Å. In the sixth Mn+3.50+ site, Mn+3.50+ 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 1.91–1.99 Å. In the seventh Mn+3.50+ site, Mn+3.50+ 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 1.92–2.15 Å. In the eighth Mn+3.50+ site, Mn+3.50+ 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 1.93–1.99 Å. In the ninth Mn+3.50+ site, Mn+3.50+ 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 1.93–2.14 Å. In the tenth Mn+3.50+ site, Mn+3.50+ 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 1.92–2.15 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ 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 1.92–2.15 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ 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 1.93–1.99 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ 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 1.93–1.98 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ 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 1.91–1.99 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ 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 1.92–2.15 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ 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 1.93–1.99 Å. In the seventeenth Mn+3.50+ site, Mn+3.50+ 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 1.93–1.98 Å. In the eighteenth Mn+3.50+ site, Mn+3.50+ 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 1.97–2.21 Å. In the nineteenth Mn+3.50+ site, Mn+3.50+ 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 1.91–1.99 Å. In the twentieth Mn+3.50+ site, Mn+3.50+ 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 1.92–2.13 Å. In the twenty-first Mn+3.50+ site, Mn+3.50+ 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 twenty-second Mn+3.50+ site, Mn+3.50+ 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 1.92–2.14 Å. In the twenty-third Mn+3.50+ site, Mn+3.50+ 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 1.93–2.14 Å. In the twenty-fourth Mn+3.50+ site, Mn+3.50+ 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 1.98–2.22 Å. In the twenty-fifth Mn+3.50+ site, Mn+3.50+ 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 twenty-sixth Mn+3.50+ site, Mn+3.50+ 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 1.98–2.21 Å. In the twenty-seventh Mn+3.50+ site, Mn+3.50+ 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 1.98–2.21 Å. In the twenty-eighth Mn+3.50+ site, Mn+3.50+ 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 1.92–2.15 Å. In the twenty-ninth Mn+3.50+ site, Mn+3.50+ 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 1.91–1.99 Å. In the thirtieth Mn+3.50+ site, Mn+3.50+ 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 1.91–1.99 Å. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn6O12 by Materials Project

LiMn6O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. There are eighteen inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the second Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. In the fourth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the fifth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the sixth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the seventh Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the eighth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the ninth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the tenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. In the eleventh Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the twelfth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the thirteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fourteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the fifteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the sixteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the seventeenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.83+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.83+ atoms to form corner-sharing OLiMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the sixteenth O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.83+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the thirty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.83+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the thirty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn31Si11P by Materials Project

Mn31Si11P crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are fifteen inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to seven Mn and four Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.18–2.54 Å. There are three shorter (2.46 Å) and one longer (2.50 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded in a 11-coordinate geometry to seven Mn and four Si atoms. There are three shorter (2.54 Å) and three longer (2.56 Å) Mn–Mn bond lengths. There are three shorter (2.44 Å) and one longer (2.54 Å) Mn–Si bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Mn, three Si, and one P atom. There are a spread of Mn–Mn bond distances ranging from 2.50–2.67 Å. There are a spread of Mn–Si bond distances ranging from 2.34–2.39 Å. The Mn–P bond length is 2.41 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Mn and four Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.51–2.60 Å. There are a spread of Mn–Si bond distances ranging from 2.32–2.44 Å. In the fifth Mn site, Mn is bonded in a 3-coordinate geometry to one Mn and three Si atoms. There are a spread of Mn–Si bond distances ranging from 2.47–2.50 Å. In the sixth Mn site, Mn is bonded in a 3-coordinate geometry to one Mn and three Si atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Mn–Si bond lengths. In the seventh Mn site, Mn is bonded in a 4-coordinate geometry to two Mn, three Si, and one P atom. The Mn–Mn bond length is 2.51 Å. There are a spread of Mn–Si bond distances ranging from 2.42–2.59 Å. The Mn–P bond length is 2.34 Å. In the eighth Mn site, Mn is bonded in a 4-coordinate geometry to two Mn and four Si atoms. The Mn–Mn bond length is 2.51 Å. There are a spread of Mn–Si bond distances ranging from 2.40–2.59 Å. In the ninth Mn site, Mn is bonded to six Mn and five Si atoms to form distorted edge-sharing MnMn6Si5 trigonal bipyramids. There are three shorter (2.61 Å) and three longer (2.63 Å) Mn–Mn bond lengths. There are a spread of Mn–Si bond distances ranging from 2.41–2.59 Å. In the tenth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Si and one P atom. All Mn–Si bond lengths are 2.49 Å. The Mn–P bond length is 2.39 Å. In the eleventh Mn site, Mn is bonded in a 4-coordinate geometry to four Si atoms. There are three shorter (2.52 Å) and one longer (2.53 Å) Mn–Si bond lengths. In the twelfth Mn site, Mn is bonded to three equivalent Mn and four Si atoms to form distorted MnMn3Si4 tetrahedra that share corners with three equivalent MnMn3Si4 tetrahedra and edges with three equivalent MnMn6Si5 trigonal bipyramids. All Mn–Mn bond lengths are 2.50 Å. There are three shorter (2.40 Å) and one longer (2.42 Å) Mn–Si bond lengths. In the thirteenth Mn site, Mn is bonded to three equivalent Mn and four Si atoms to form distorted MnMn3Si4 tetrahedra that share corners with three equivalent MnMn3Si4 tetrahedra and edges with three equivalent MnMn6Si5 trigonal bipyramids. All Mn–Mn bond lengths are 2.50 Å. There are three shorter (2.39 Å) and one longer (2.42 Å) Mn–Si bond lengths. In the fourteenth Mn site, Mn is bonded in a 12-coordinate geometry to seven Mn, four Si, and one P atom. The Mn–Mn bond length is 2.56 Å. There are a spread of Mn–Si bond distances ranging from 2.50–2.84 Å. The Mn–P bond length is 2.63 Å. In the fifteenth Mn site, Mn is bonded in a 12-coordinate geometry to seven Mn and five Si atoms. There are a spread of Mn–Si bond distances ranging from 2.50–2.85 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eleven Mn atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Mn atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to ten Mn atoms. In the fourth Si site, Si is bonded in a 12-coordinate geometry to ten Mn atoms. In the fifth Si site, Si is bonded in a 11-coordinate geometry to eleven Mn atoms. In the sixth Si site, Si is bonded in a 11-coordinate geometry to eleven Mn atoms. In the seventh Si site, Si is bonded in a 10-coordinate geometry to ten Mn atoms. P is bonded in a 10-coordinate geometry to ten Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn21O40 by Materials Project

Li9Mn21O40 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.98–2.08 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 56–65°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the third 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 51–67°. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the fourth 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 55–64°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the fifth 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 56–64°. There are one shorter (2.01 Å) and three longer (2.03 Å) Li–O bond lengths. In the sixth 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 56–64°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. In the seventh 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 56–64°. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. In the eighth 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 56–64°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. In the ninth 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 55–64°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. There are twenty-one inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. In the fifth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the sixth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 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 seventh Mn+3.38+ site, Mn+3.38+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mn–O bond distances ranging from 2.01–2.07 Å. In the eighth Mn+3.38+ site, Mn+3.38+ 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 1.92–1.98 Å. In the ninth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the tenth Mn+3.38+ site, Mn+3.38+ 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 1.97–2.22 Å. In the eleventh Mn+3.38+ site, Mn+3.38+ 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 1.97–2.24 Å. In the twelfth Mn+3.38+ site, Mn+3.38+ 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 1.95–2.24 Å. In the thirteenth Mn+3.38+ site, Mn+3.38+ 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 1.97–2.23 Å. In the fourteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 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 fifteenth Mn+3.38+ site, Mn+3.38+ 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 1.94–1.97 Å. In the sixteenth Mn+3.38+ site, Mn+3.38+ 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 1.94–1.98 Å. In the seventeenth Mn+3.38+ site, Mn+3.38+ 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 1.93–1.98 Å. In the eighteenth Mn+3.38+ site, Mn+3.38+ 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 1.93–1.98 Å. In the nineteenth Mn+3.38+ site, Mn+3.38+ 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 1.94–1.97 Å. In the twentieth Mn+3.38+ site, Mn+3.38+ 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 1.97–2.24 Å. In the twenty-first Mn+3.38+ site, Mn+3.38+ 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 1.98–2.23 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with five OLiMn3 tetrahedra, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OMn4 trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded to four Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the tenth O2- site, O2- is bonded to four Mn+3.38+ atoms to form distorted OMn4 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OMn4 trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 tetrahedra that share corners with four OMn4 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OMn4 tetrahedra, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OMn4 tetrahedra, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-sixth O2- site, O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5La10Mn14(NiO24)2 by Materials Project

Ca5La10Mn14(NiO24)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 2.42–2.74 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 2.39–2.75 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.63 Å. In the fourth 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 2.39–2.72 Å. In the fifth 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 2.39–2.76 Å. There are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.75 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.69 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 2.45–2.92 Å. In the fourth 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 2.43–2.91 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 2.43–2.82 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.81 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.92 Å. In the ninth La3+ site, La3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.76 Å. In the tenth 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 2.44–3.09 Å. There are fourteen 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 16–22°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 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 11–25°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. 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 19–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the fourth 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 18–24°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the fifth 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 19–27°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. 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 19–27°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 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 NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–25°. There are a spread of Mn–O bond distances ranging from 1.85–2.02 Å. In the eighth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the ninth 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 20–22°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the tenth 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°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the eleventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the twelfth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the thirteenth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the fourteenth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. There are a spread of Ni–O bond distances ranging from 2.02–2.05 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Ni–O bond distances ranging from 2.02–2.05 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Mn+3.43+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.43+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Ni4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+, one Mn+3.43+, and one Ni4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.43+, and one Ni4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Mn+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.43+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.43+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.43+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.43+, and one Ni4+ atom. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.43+, and one Ni4+ atom. In the forty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the forty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the forty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the forty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the forty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one N

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn3(PO4)3 by Materials Project

LiMn3(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.71 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.31–2.78 Å. There are twelve inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.32 Å. In the second 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 2.17–2.34 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.29 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.26 Å. In the fifth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. In the sixth 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 2.17–2.41 Å. In the seventh Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.46 Å. In the eighth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.32 Å. In the ninth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the tenth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.30 Å. In the eleventh Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.47 Å. In the twelfth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.30 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. All P–O bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are forty-eight 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 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Mn+2.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Mn+2.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.67+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.67+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.67+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.67+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.67+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Mn+2.67+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7Fe3O20 by Materials Project

Mn7Fe3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mn+4.43+ sites. In the first Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.15 Å. In the second Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.15 Å. In the third Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.16 Å. In the fourth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.13 Å. In the fifth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.13 Å. In the sixth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.15 Å. In the seventh Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the eighth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. In the ninth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. In the tenth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. In the eleventh Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the twelfth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the thirteenth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.76–2.18 Å. In the fourteenth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.76–2.18 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.81–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.81–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.79–2.19 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.79–2.19 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗