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DOE OSTI2020

Materials Data on Mn3In by Materials Project

InMn3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are fourteen inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted q6 geometry to nine Mn and three equivalent In atoms. There are a spread of Mn–Mn bond distances ranging from 2.46–2.63 Å. All Mn–In bond lengths are 2.81 Å. In the second Mn site, Mn is bonded to eight Mn and four In atoms to form distorted MnMn8In4 cuboctahedra that share corners with four equivalent MnMn9In3 cuboctahedra and faces with six MnMn8In4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.74 Å. There are a spread of Mn–In bond distances ranging from 2.72–2.78 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to nine Mn and four In atoms. There are a spread of Mn–Mn bond distances ranging from 2.53–2.97 Å. There are two shorter (2.71 Å) and two longer (3.16 Å) Mn–In bond lengths. In the fourth Mn site, Mn is bonded in a distorted q6 geometry to nine Mn and three equivalent In atoms. There are a spread of Mn–Mn bond distances ranging from 2.45–2.70 Å. All Mn–In bond lengths are 2.84 Å. In the fifth Mn site, Mn is bonded to nine Mn and three In atoms to form face-sharing MnMn9In3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.69 Å. There are one shorter (2.88 Å) and two longer (2.90 Å) Mn–In bond lengths. In the sixth Mn site, Mn is bonded to eleven Mn and one In atom to form face-sharing MnMn11In cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.55 Å. The Mn–In bond length is 2.91 Å. In the seventh Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four In atoms. There are a spread of Mn–Mn bond distances ranging from 2.72–2.84 Å. There are two shorter (2.97 Å) and two longer (2.98 Å) Mn–In bond lengths. In the eighth Mn site, Mn is bonded in a 11-coordinate geometry to nine Mn and four In atoms. There are a spread of Mn–Mn bond distances ranging from 2.59–3.41 Å. There are two shorter (2.81 Å) and two longer (2.94 Å) Mn–In bond lengths. In the ninth Mn site, Mn is bonded in a 5-coordinate geometry to six Mn and five In atoms. There are one shorter (2.78 Å) and two longer (3.05 Å) Mn–Mn bond lengths. There are a spread of Mn–In bond distances ranging from 2.68–2.80 Å. In the tenth Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four In atoms. There are one shorter (2.70 Å) and two longer (2.81 Å) Mn–Mn bond lengths. There are two shorter (2.74 Å) and two longer (2.98 Å) Mn–In bond lengths. In the eleventh Mn site, Mn is bonded in a 12-coordinate geometry to nine Mn and four In atoms. There are a spread of Mn–Mn bond distances ranging from 2.64–2.95 Å. There are a spread of Mn–In bond distances ranging from 2.77–2.96 Å. In the twelfth Mn site, Mn is bonded in a 3-coordinate geometry to nine Mn and four In atoms. There are three shorter (2.71 Å) and one longer (3.23 Å) Mn–In bond lengths. In the thirteenth Mn site, Mn is bonded to nine Mn and three In atoms to form MnMn9In3 cuboctahedra that share corners with four equivalent MnMn8In4 cuboctahedra and faces with six MnMn9In3 cuboctahedra. There are two shorter (2.72 Å) and one longer (2.75 Å) Mn–In bond lengths. In the fourteenth Mn site, Mn is bonded in a 3-coordinate geometry to eight Mn and five In atoms. There are a spread of Mn–In bond distances ranging from 2.69–3.10 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to thirteen Mn atoms. In the second In site, In is bonded in a 11-coordinate geometry to eleven Mn atoms. In the third In site, In is bonded in a 11-coordinate geometry to eleven Mn atoms. In the fourth In site, In is bonded in a 11-coordinate geometry to eleven Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn2O4 by Materials Project

KMn2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.15 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.25 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.25 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.13 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.24 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.24 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. There are sixteen 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 four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 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 four MnO5 square pyramids and edges with four MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Mn–O bond length. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 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 four MnO5 square pyramids and edges with four MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Mn–O bond length. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Mn–O bond length. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Mn–O bond length. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 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 four MnO5 square pyramids and edges with four MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Mn–O bond length. In the sixteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn16O32 by Materials Project

Li7Mn16O32 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 51–66°. There are a spread of Li–O bond distances ranging from 1.99–2.03 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 49–64°. All Li–O bond lengths are 1.99 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 54–64°. 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 52–66°. There are a spread of Li–O bond distances ranging from 1.95–2.05 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 53–65°. There are a spread of Li–O bond distances ranging from 1.98–2.09 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 54–66°. There are a spread of Li–O bond distances ranging from 2.00–2.08 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 53–64°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are sixteen inequivalent Mn+3.56+ sites. In the first Mn+3.56+ site, Mn+3.56+ 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 1.94–2.18 Å. In the second Mn+3.56+ site, Mn+3.56+ 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 1.97–2.17 Å. In the third Mn+3.56+ site, Mn+3.56+ 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 1.92–1.97 Å. In the fourth Mn+3.56+ site, Mn+3.56+ 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 fifth Mn+3.56+ site, Mn+3.56+ 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 1.87–2.01 Å. In the sixth Mn+3.56+ site, Mn+3.56+ 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 1.96–2.17 Å. In the seventh Mn+3.56+ site, Mn+3.56+ 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 eighth Mn+3.56+ site, Mn+3.56+ 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 ninth Mn+3.56+ site, Mn+3.56+ 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 tenth Mn+3.56+ site, Mn+3.56+ 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 eleventh Mn+3.56+ site, Mn+3.56+ 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 1.95–2.18 Å. In the twelfth Mn+3.56+ site, Mn+3.56+ 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 1.91–1.96 Å. In the thirteenth Mn+3.56+ site, Mn+3.56+ 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 1.92–1.99 Å. In the fourteenth Mn+3.56+ site, Mn+3.56+ 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 1.90–2.00 Å. In the fifteenth Mn+3.56+ site, Mn+3.56+ 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 1.94–2.19 Å. In the sixteenth Mn+3.56+ site, Mn+3.56+ 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 1.92–1.99 Å. There are thirty-two 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+3.56+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.56+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mn4O8 by Materials Project

K3Mn4O8 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.14 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.03 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.01 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.91 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.97 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.05 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.02 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.75 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.78 Å. In the tenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.89 Å. In the eleventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.93 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.91 Å. There are sixteen inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.35 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.35 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.05 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.37 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.36 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.34 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.37 Å. In the ninth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. In the tenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the eleventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.43 Å. In the twelfth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.39 Å. In the thirteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.49 Å. In the fourteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.38 Å. In the fifteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.48 Å. In the sixteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the third O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 square pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the tenth O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 square pyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 square pyramids. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twentieth O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 trigonal bipyramids. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted square pyramidal geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-eighth O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 square pyramids. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Mn16O32 by Materials Project

Na7Mn16O32 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Na–O bond distances ranging from 2.17–2.21 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Na–O bond distances ranging from 2.16–2.19 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are three shorter (2.14 Å) and one longer (2.17 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Na–O bond distances ranging from 2.14–2.17 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Na–O bond distances ranging from 2.21–2.26 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Na–O bond distances ranging from 2.18–2.22 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–73°. There are a spread of Na–O bond distances ranging from 2.14–2.19 Å. There are sixteen inequivalent Mn+3.56+ sites. In the first Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. In the second Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the third Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 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 fourth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the fifth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the sixth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the seventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the eighth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the ninth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.29 Å. In the tenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the eleventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. In the twelfth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the thirteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. In the fourteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five NaO4 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 fifteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the sixteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.29 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.56+ atoms. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirty-first O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the thirty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMn4O8 by Materials Project

CaMn4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ca–O bond distances ranging from 2.21–2.28 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.20 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.62 Å. In the fourth Ca2+ site, Ca2+ is bonded to four O2- atoms to form distorted CaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Ca–O bond distances ranging from 2.17–2.22 Å. There are sixteen 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 a cornercorner with one CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.36 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 two equivalent CaO4 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 fourth Mn+3.50+ site, Mn+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.32 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 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 two equivalent CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.07 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 two equivalent CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.42 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.28 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.38 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.40 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.37 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the thirtieth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the thirty-first O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra. In the thirty-second O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of corner and edge-sharing OCaMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3OF8 by Materials Project

Mn3OF8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. The Mn–O bond length is 1.83 Å. There are a spread of Mn–F bond distances ranging from 1.88–2.04 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.86 Å. There are a spread of Mn–F bond distances ranging from 1.92–2.12 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. The Mn–O bond length is 1.86 Å. There are a spread of Mn–F bond distances ranging from 1.91–2.07 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.85 Å. There are a spread of Mn–F bond distances ranging from 1.90–2.07 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.82 Å. There are a spread of Mn–F bond distances ranging from 1.85–2.05 Å. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.81 Å. There are a spread of Mn–F bond distances ranging from 1.84–2.05 Å. In the seventh Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.82 Å. There are a spread of Mn–F bond distances ranging from 1.87–2.04 Å. In the eighth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. The Mn–O bond length is 1.84 Å. There are a spread of Mn–F bond distances ranging from 1.89–1.99 Å. In the ninth Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Mn–F bond distances ranging from 1.89–2.11 Å. In the tenth Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Mn–F bond distances ranging from 1.89–2.07 Å. In the eleventh Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Mn–F bond distances ranging from 1.89–2.08 Å. In the twelfth Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Mn–F bond distances ranging from 1.87–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd18Mn49Ni20 by Materials Project

Nd18Mn49Ni20 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eight Mn and four Ni atoms. There are a spread of Nd–Mn bond distances ranging from 3.03–3.14 Å. All Nd–Ni bond lengths are 3.16 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to eight Mn and four Ni atoms. There are a spread of Nd–Mn bond distances ranging from 3.03–3.14 Å. All Nd–Ni bond lengths are 3.16 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to eight Mn and four Ni atoms. There are four shorter (3.04 Å) and four longer (3.14 Å) Nd–Mn bond lengths. All Nd–Ni bond lengths are 3.16 Å. There are thirteen inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to three Nd, six Mn, and four Ni atoms. There are three shorter (2.71 Å) and three longer (2.99 Å) Mn–Mn bond lengths. There are one shorter (2.59 Å) and three longer (2.73 Å) Mn–Ni bond lengths. In the second Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent Nd, seven Mn, and three Ni atoms. There are a spread of Mn–Mn bond distances ranging from 2.61–3.01 Å. All Mn–Ni bond lengths are 2.72 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to three Nd, six Mn, and four Ni atoms. There are three shorter (2.71 Å) and one longer (2.99 Å) Mn–Mn bond lengths. There are one shorter (2.59 Å) and three longer (2.73 Å) Mn–Ni bond lengths. In the fourth Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent Nd, seven Mn, and three equivalent Ni atoms. There are one shorter (2.60 Å) and three longer (2.69 Å) Mn–Mn bond lengths. All Mn–Ni bond lengths are 2.72 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Nd, six Mn, and four Ni atoms. All Mn–Mn bond lengths are 2.71 Å. There are one shorter (2.59 Å) and three longer (2.73 Å) Mn–Ni bond lengths. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Nd, six Mn, and four Ni atoms. All Mn–Mn bond lengths are 2.71 Å. There are one shorter (2.59 Å) and three longer (2.73 Å) Mn–Ni bond lengths. In the seventh Mn site, Mn is bonded in a 3-coordinate geometry to three Nd, six Mn, and three Ni atoms. There are two shorter (2.55 Å) and one longer (2.56 Å) Mn–Mn bond lengths. All Mn–Ni bond lengths are 2.55 Å. In the eighth Mn site, Mn is bonded in a 3-coordinate geometry to three Nd, six Mn, and three Ni atoms. All Mn–Mn bond lengths are 2.56 Å. There are one shorter (2.54 Å) and two longer (2.55 Å) Mn–Ni bond lengths. In the ninth Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent Nd, six Mn, and three Ni atoms. All Mn–Mn bond lengths are 2.55 Å. All Mn–Ni bond lengths are 2.55 Å. In the tenth Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent Nd, six Mn, and three equivalent Ni atoms. All Mn–Ni bond lengths are 2.55 Å. In the eleventh Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent Nd, six Mn, and three equivalent Ni atoms. All Mn–Ni bond lengths are 2.55 Å. In the twelfth Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent Nd, six Mn, and three equivalent Ni atoms. All Mn–Ni bond lengths are 2.55 Å. In the thirteenth Mn site, Mn is bonded in a body-centered cubic geometry to eight Mn atoms. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four Nd and eight Mn atoms to form a mixture of face and corner-sharing NiNd4Mn8 cuboctahedra. In the second Ni site, Ni is bonded to four equivalent Nd and eight Mn atoms to form a mixture of face and corner-sharing NiNd4Mn8 cuboctahedra. In the third Ni site, Ni is bonded to four Nd and eight Mn atoms to form a mixture of face and corner-sharing NiNd4Mn8 cuboctahedra. In the fourth Ni site, Ni is bonded to four equivalent Nd and eight Mn atoms to form a mixture of face and corner-sharing NiNd4Mn8 cuboctahedra. In the fifth Ni site, Ni is bonded in a body-centered cubic geometry to eight Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMn8O16 by Materials Project

NaMn8O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.56 Å. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.57 Å. There are sixteen inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ 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 1.92–1.97 Å. In the second Mn+3.88+ site, Mn+3.88+ 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 1.92–1.98 Å. In the third Mn+3.88+ site, Mn+3.88+ 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 1.92–2.00 Å. In the fourth Mn+3.88+ site, Mn+3.88+ 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 1.92–1.99 Å. In the fifth Mn+3.88+ site, Mn+3.88+ 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 sixth Mn+3.88+ site, Mn+3.88+ 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 1.91–1.97 Å. In the seventh Mn+3.88+ site, Mn+3.88+ 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 1.93–2.09 Å. In the eighth Mn+3.88+ site, Mn+3.88+ 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 49–50°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the ninth Mn+3.88+ site, Mn+3.88+ 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 1.93–1.98 Å. In the tenth Mn+3.88+ site, Mn+3.88+ 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 eleventh Mn+3.88+ site, Mn+3.88+ 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 1.91–1.98 Å. In the twelfth Mn+3.88+ site, Mn+3.88+ 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 1.92–2.00 Å. In the thirteenth Mn+3.88+ site, Mn+3.88+ 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 1.92–1.97 Å. In the fourteenth Mn+3.88+ site, Mn+3.88+ 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 1.92–1.97 Å. In the fifteenth Mn+3.88+ site, Mn+3.88+ 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 1.92–2.04 Å. In the sixteenth Mn+3.88+ site, Mn+3.88+ 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 49–50°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.88+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twenty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.88+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.88+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the thirtieth O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the thirty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form distorted corner-sharing ONaMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2HO4 by Materials Project

Mn2O4H crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.11 Å. In the second Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.12 Å. In the third Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.11 Å. In the fourth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.10 Å. In the fifth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the sixth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the seventh Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.11 Å. In the eighth Mn+3.50+ site, Mn+3.50+ 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 50–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. In the ninth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the tenth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.13 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.13 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.11 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ 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 50–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.11 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. There are eight 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn8O16 by Materials Project

KMn8O16 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.94 Å) and four longer (2.96 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.93–2.97 Å. There are sixteen inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ 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+3.88+ site, Mn+3.88+ 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 1.92–1.97 Å. In the third Mn+3.88+ site, Mn+3.88+ 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 1.93–1.97 Å. In the fourth Mn+3.88+ site, Mn+3.88+ 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 1.92–1.97 Å. In the fifth Mn+3.88+ site, Mn+3.88+ 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 1.92–1.97 Å. In the sixth Mn+3.88+ site, Mn+3.88+ 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 1.93–1.97 Å. In the seventh Mn+3.88+ site, Mn+3.88+ 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 1.92–1.97 Å. In the eighth Mn+3.88+ site, Mn+3.88+ 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 ninth Mn+3.88+ site, Mn+3.88+ 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 1.92–1.97 Å. In the tenth Mn+3.88+ site, Mn+3.88+ 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 is three shorter (1.93 Å) and three longer (1.97 Å) Mn–O bond length. In the eleventh Mn+3.88+ site, Mn+3.88+ 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 1.92–1.97 Å. In the twelfth Mn+3.88+ site, Mn+3.88+ 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 1.93–1.97 Å. In the thirteenth Mn+3.88+ site, Mn+3.88+ 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 1.92–1.98 Å. In the fourteenth Mn+3.88+ site, Mn+3.88+ 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 fifteenth Mn+3.88+ site, Mn+3.88+ 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 1.92–1.97 Å. In the sixteenth Mn+3.88+ site, Mn+3.88+ 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. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn15O32 by Materials Project

Li6Mn15O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–70°. There are a spread of Li–O bond distances ranging from 1.86–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Li–O bond distances ranging from 1.85–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Li–O bond distances ranging from 1.83–2.26 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 46–75°. There are a spread of Li–O bond distances ranging from 1.81–2.21 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 47–74°. There are a spread of Li–O bond distances ranging from 1.81–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of Li–O bond distances ranging from 1.82–2.26 Å. There are fifteen inequivalent Mn+3.87+ sites. In the first Mn+3.87+ site, Mn+3.87+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.63–2.23 Å. In the second Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.18 Å. In the third Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.21 Å. In the fourth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.19 Å. In the fifth Mn+3.87+ site, Mn+3.87+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.63–2.25 Å. In the sixth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.74–2.20 Å. In the seventh Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.24 Å. In the eighth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.25 Å. In the ninth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.20 Å. In the tenth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.21 Å. In the eleventh Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.69–2.23 Å. In the twelfth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.69–2.16 Å. In the thirteenth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.72–2.25 Å. In the fourteenth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.22 Å. In the fifteenth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.19 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+3.87+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+3.87+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn+3.87+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn+3.87+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+3.87+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Mn+3.87+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.87+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.87+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.87+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.87+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Mn15O32 by Materials Project

Na9Mn15O32 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Na–O bond distances ranging from 2.14–2.20 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.35 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Na–O bond distances ranging from 2.14–2.21 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Na–O bond distances ranging from 2.16–2.28 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Na–O bond distances ranging from 2.17–2.24 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Na–O bond distances ranging from 2.17–2.22 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Na–O bond distances ranging from 2.16–2.22 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Na–O bond distances ranging from 2.18–2.20 Å. In the ninth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Na–O bond distances ranging from 2.16–2.26 Å. There are fifteen inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.07 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.29 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.05 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.28 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the thirteenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.29 Å. In the fourteenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.31 Å. In the fifteenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with four ONaMn3 tetrahedra, corners with six ONa2Mn2 trigonal pyramids, an edgeedge with one ONa2Mn2 tetrahedra, and an edgeedge with one ONa2Mn2 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONa2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with five ONaMn3 tetrahedra, corners with five ONaMn3 trigonal pyramids, and edges with two ONa2Mn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with five ONaMn3 tetrahedra, corners with five ONaMn3 trigonal pyramids, and edges with two ONa2Mn2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the eighth O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with four ONaMn3 tetrahedra, corners with six ONa2Mn2 trigonal pyramids, an edgeedge with one ONa2Mn2 tetrahedra, and an edgeedge with one ONa2Mn2 trigonal pyramid. In the ninth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form distorted ONaMn3 tetrahedra that share corners with seven ONa2Mn2 tetrahedra, corners with four ONaMn3 trigonal pyramids, edges with two ONaMn3 tetrahedra, and an edgeedge with one ONaMn3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twelfth O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form distorted ONa2Mn2 tetrahedra that share corners with three ONaMn3 tetrahedra, corners with seven ONa2Mn2 trigonal pyramids, and edges with two ONa2Mn2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form ONaMn3 tetrahedra that share corners with seven ONaMn3 tetrahedra, corners with three ONa2Mn2 trigonal pyramids, edges with two ONaMn3 tetrahedra, and an edgeedge with one ONaMn3 trigonal pyramid. In the twenty-sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.67+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the thirtieth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the thirty-first O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form ONaMn3 tetrahedra that share corners with seven ONaMn3 tetrahedra, corners with three ONa2Mn2 trigonal pyramids, edges with two ONaMn3 tetrahedra, and an edgeedge with one ONaMn3 trigonal pyramid. In the thirty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form distorted ONaMn3 tetrahedra that share corners with six ONaMn3 tetrahedra, corners with three ONa2Mn2 trigonal pyramids, edges with two ONaMn3 tetrahedra, and an edgeedge with one ONaMn3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn15O32 by Materials Project

Li9Mn15O32 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 six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. 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 54–67°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–70°. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. There are fifteen inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.20 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the eighth Mn+3.67+ site, Mn+3.67+ 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 ninth Mn+3.67+ site, Mn+3.67+ 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 1.90–1.97 Å. In the tenth Mn+3.67+ site, Mn+3.67+ 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 1.91–1.96 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ 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 1.94–2.17 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ 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 1.92–2.18 Å. In the thirteenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. In the fourteenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the fifteenth Mn+3.67+ site, Mn+3.67+ 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 1.95–2.22 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with three OLiMn3 tetrahedra, corners with five OLiMn3 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn3 tetrahedra, corners with five OLi2Mn2 trigonal pyramids, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with five OLi2Mn2 trigonal pyramids, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 tetrahedra that share corners with two OLiMn3 tetrahedra, corners with four OLi2Mn2 trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and edges with two OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ 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+3.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two OLiMn3 tetrahedra, corners with two OLiMn3 trigonal pyramids, and edges with three OLi2Mn2 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-ninth O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the thirtieth O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the thirty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 tetrahedra that share corners with two OLiMn3 tetrahedra and corners with five OLi2Mn2 trigonal pyramids. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiMn8O18 by Materials Project

Li4TiMn8O18 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight 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 2.14–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.59 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.59 Å. In the fourth 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 2.13–2.38 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.18 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.24–2.65 Å. In the seventh Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.24–2.64 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.18 Å) Li–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are sixteen inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. In the second Mn+3.50+ site, Mn+3.50+ 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 1.95–2.05 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 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 two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 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 four MnO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.95 Å) Mn–O bond length. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 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 two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Mn–O bond distances ranging from 1.96–2.08 Å. In the ninth Mn+3.50+ site, Mn+3.50+ 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 1.95–2.06 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–65°. There are four shorter (1.97 Å) and one longer (2.11 Å) Mn–O bond lengths. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.95–2.05 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 four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 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 four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 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 two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–65°. There are four shorter (1.97 Å) and one longer (2.11 Å) Mn–O bond lengths. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.50+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with six OLiMn3 trigonal pyramids and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLi2Mn3 trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.50+ atoms to form OLi2Mn3 square pyramids that share corners with two equivalent OLi2Mn3 trigonal bipyramids, edges with two equivalent OLi2Mn3 square pyramids, an edgeedge with one OLi2Mn3 trigonal bipyramid, and edges with two equivalent OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form OLiMn3 trigonal pyramids that share corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMn3 trigonal pyramids, and edges with two equivalent OLi2Mn3 square pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form OLiMn3 trigonal pyramids that share corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMn3 trigonal pyramids, and edges with two equivalent OLi2Mn3 square pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.50+ atoms to form OLi2Mn3 square pyramids that share corners with two equivalent OLi2Mn3 trigonal bipyramids, edges with two equivalent OLi2Mn3 square pyramids, an edgeedge with one OLi2Mn3 trigonal bipyramid, and edges with two equivalent OLiMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLi2Ti2Mn trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.50+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with six OLiMn3 trigonal pyramids and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Mn+3.50+ atoms. In the twenty-second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Mn+3.50+ atom to form distorted OLi2Ti2Mn trigonal bipyramids that share corners with four OLiMn3 trigonal pyramids and edges with two equivalent OLi2Ti2Mn trigonal bipyramids. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.50+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLi2Mn3 trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.50+ atoms to form a mixture of edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Mn+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Mn+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn2O4 by Materials Project

KMn2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.64 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.64 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.41–2.65 Å. There are sixteen inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.32 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.32 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.34 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.15 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.34 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.12 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the seventeenth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn10O20 by Materials Project

Li3Mn10O20 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.89–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–O bond distances ranging from 1.94–2.03 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 56–62°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. There are fifteen inequivalent Mn+3.70+ sites. In the first Mn+3.70+ site, Mn+3.70+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. In the second Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the third Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the fourth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the fifth Mn+3.70+ site, Mn+3.70+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. In the sixth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the seventh Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the eighth Mn+3.70+ site, Mn+3.70+ 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 four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the ninth Mn+3.70+ site, Mn+3.70+ 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 1.90–1.96 Å. In the tenth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.83–2.02 Å. In the eleventh Mn+3.70+ site, Mn+3.70+ 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 1.94–2.08 Å. In the twelfth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the thirteenth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the fourteenth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fifteenth Mn+3.70+ site, Mn+3.70+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.21–2.25 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.70+ atoms. In the second O2- site, O2- is bonded to four Mn+3.70+ atoms to form distorted OMn4 trigonal pyramids that share corners with six OLiMn3 tetrahedra and a cornercorner with one OMn4 trigonal pyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.70+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.70+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLiMn3 tetrahedra, corners with three OMn4 trigonal pyramids, and edges with two equivalent OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form distorted OLiMn3 tetrahedra that share corners with two OLiMn3 tetrahedra, corners with three OMn4 trigonal pyramids, and edges with two OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.70+ atoms. In the ninth O2- site, O2- is bonded to four Mn+3.70+ atoms to form distorted OMn4 trigonal pyramids that share corners with three OLiMn3 tetrahedra and a cornercorner with one OMn4 trigonal pyramid. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.70+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+3.70+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn+3.70+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+3.70+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn+3.70+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+3.70+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+3.70+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.70+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.70+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.70+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.70+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li23(MnAs)20 by Materials Project

Li23(MnAs)20 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are twelve inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. There are one shorter (2.72 Å) and one longer (2.75 Å) Li–Mn bond lengths. There are two shorter (2.63 Å) and two longer (2.68 Å) Li–As bond lengths. In the second Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. Both Li–Mn bond lengths are 2.77 Å. There are two shorter (2.68 Å) and two longer (2.69 Å) Li–As bond lengths. In the third Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Li–Mn bond lengths. All Li–As bond lengths are 2.68 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. Both Li–Mn bond lengths are 2.77 Å. All Li–As bond lengths are 2.68 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li, two Mn, and four As atoms. Both Li–Li bond lengths are 2.61 Å. There are one shorter (2.73 Å) and one longer (2.89 Å) Li–Mn bond lengths. There are two shorter (2.65 Å) and two longer (2.70 Å) Li–As bond lengths. In the sixth Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. Both Li–Mn bond lengths are 2.70 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Li–As bond lengths. In the seventh Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li, two Mn, and four As atoms. Both Li–Li bond lengths are 2.61 Å. There are one shorter (2.71 Å) and one longer (2.89 Å) Li–Mn bond lengths. There are two shorter (2.64 Å) and two longer (2.70 Å) Li–As bond lengths. In the eighth Li site, Li is bonded in a 10-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.68 Å. There are two shorter (2.81 Å) and four longer (3.14 Å) Li–As bond lengths. In the ninth Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Li–Mn bond lengths. There are two shorter (2.67 Å) and two longer (2.68 Å) Li–As bond lengths. In the tenth Li site, Li is bonded in a 10-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.69 Å. There are a spread of Li–As bond distances ranging from 2.81–3.14 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li, two Mn, and four As atoms. Both Li–Li bond lengths are 2.61 Å. There are one shorter (2.71 Å) and one longer (2.91 Å) Li–Mn bond lengths. There are two shorter (2.64 Å) and two longer (2.70 Å) Li–As bond lengths. In the twelfth Li site, Li is bonded in a 10-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.69 Å. There are a spread of Li–As bond distances ranging from 2.81–3.14 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to four Li and four As atoms. There are two shorter (2.58 Å) and two longer (2.61 Å) Mn–As bond lengths. In the second Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.55 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the fourth Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. The Mn–Li bond length is 2.77 Å. All Mn–As bond lengths are 2.56 Å. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to two equivalent Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the sixth Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the seventh Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. There are two shorter (2.55 Å) and two longer (2.57 Å) Mn–As bond lengths. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to four Li and four As atoms. There are two shorter (2.57 Å) and two longer (2.60 Å) Mn–As bond lengths. In the ninth Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the tenth Mn site, Mn is bonded in a 12-coordinate geometry to four Li and four As atoms. There are two shorter (2.57 Å) and two longer (2.60 Å) Mn–As bond lengths. There are eighteen inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the second As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the third As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the fourth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the fifth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the sixth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the seventh As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the eighth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the ninth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the tenth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the eleventh As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the twelfth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the thirteenth As site, As is bonded in a body-centered cubic geometry to eight Li and four equivalent Mn atoms. In the fourteenth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the fifteenth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the sixteenth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. All As–Li bond lengths are 2.68 Å. In the seventeenth As site, As is bonded in a body-centered cubic geometry to eight Li and four equivalent Mn atoms. In the eighteenth As site, As is bonded in a body-centered cubic geometry to eight Li and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗