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DOE OSTI2020

Materials Data on NbFe(PbO3)2 by Materials Project

NbFe(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.70–3.04 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.66–3.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Fe3+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Fe3+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe(BO3)2 by Materials Project

Li3Fe(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.02–2.39 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.51 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.68 Å. Fe3+ is bonded to seven O2- atoms to form distorted corner-sharing FeO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.43 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+, one Fe3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2FeS4 by Materials Project

FeYb2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Yb–S bond distances ranging from 2.75–2.81 Å. In the second Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–S bond distances ranging from 2.76–2.82 Å. In the third Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form edge-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.76 Å. In the fourth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with five YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Yb–S bond distances ranging from 2.68–2.85 Å. In the fifth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.69–2.81 Å. In the sixth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.82 Å. In the seventh Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.81 Å. In the eighth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with four FeS4 tetrahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Yb–S bond distances ranging from 2.83–2.99 Å. In the ninth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.81 Å. In the tenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–2.83 Å. In the eleventh Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with five YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.82 Å. In the twelfth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–2.83 Å. In the thirteenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with two equivalent FeS4 tetrahedra, and edges with seven YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–S bond distances ranging from 2.70–2.97 Å. In the fourteenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with two equivalent FeS4 tetrahedra, and edges with seven YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Yb–S bond distances ranging from 2.69–2.84 Å. In the fifteenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–2.81 Å. In the sixteenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent FeS4 tetrahedra and edges with eight YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.71–2.82 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with nine YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–S bond distances ranging from 2.14–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with nine YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.26 Å. In the third Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with ten YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–S bond distances ranging from 2.19–2.31 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with six YbS6 octahedra and faces with two FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.41–2.46 Å. In the fifth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with eleven YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Fe–S bond distances ranging from 2.17–2.31 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent YbS6 octahedra, edges with six YbS6 octahedra, and faces with two FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Fe–S bond distances ranging from 2.43–2.61 Å. In the seventh Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Fe–S bond distances ranging from 2.16–2.26 Å. In the eighth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.19–2.99 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Yb+2.50+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the thirteenth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to three Yb+2.50+ and two Fe3+ atoms. In the eighteenth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the twenty-first S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Yb+2.50+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-fourth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. In the twenty-fifth S2- site, S2- is bonded to five Yb+2.50+ atoms to form edge-sharing SYb5 square pyramids. In the twenty-sixth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb5 square pyramid and edges with three SYb3Fe2 square pyramids. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the thirty-second S2- site, S2- is bonded to five Yb+2.50+ atoms to form SYb5 square pyramids that share corners with three SYb3Fe2 square pyramids and edges with two equivalent SYb5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca6Mn5(FeO8)3 by Materials Project

Sr2Ca6Mn5(FeO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.75 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.72 Å. There are four inequivalent Mn+4.60+ sites. In the first Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.93 Å. In the second Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.91 Å) and two longer (1.93 Å) Mn–O bond length. In the third Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. In the fourth Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.91 Å) and four longer (1.93 Å) Mn–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.60+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.60+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Mn+4.60+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Mn+4.60+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.60+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.60+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti4Cr(Fe2O9)2 by Materials Project

Li4Ti4Cr(Fe2O9)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CrO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–77°. There are a spread of Li–O bond distances ranging from 2.12–2.33 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.63 Å. 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 FeO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent CrO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. There is two shorter (1.92 Å) and four longer (1.98 Å) Cr–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Fe–O bond distances ranging from 1.96–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr4+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two equivalent OLi2Cr2Fe square pyramids, a cornercorner with one OLi2Fe3 trigonal bipyramid, and edges with three equivalent OLi2Cr2Fe square pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Ti4+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr4+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with three OLi2Ti3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Fe3+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2Cr2Fe square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe(CoO3)2 by Materials Project

Li3Fe(CoO3)2 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Co–O bond distances ranging from 1.93–1.95 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.93–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co3+ atoms to form OLi3FeCo2 octahedra that share corners with six OLi3Fe2Co octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form OLi3Fe2Co octahedra that share corners with six OLi3Fe2Co octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Fe2Co octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form OLi3Fe2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co3+ atoms to form OLi3FeCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe(PO4)2 by Materials Project

MnFe(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.25 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.00 Å) Mn–O bond length. In the third Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.20 Å) Mn–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.11 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.08 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.09 Å) Fe–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe(SO)2 by Materials Project

NaFe(SO)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaFe(SO)2 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a see-saw-like geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.34 Å. Fe3+ is bonded to four equivalent S atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.38 Å) Fe–S bond lengths. S is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one O2- atom. The S–O bond length is 1.56 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe(GeO3)2 by Materials Project

LiFeGe2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.51 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.13 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLiFe2Ge tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5Fe2(P2O7)4 by Materials Project

Fe2Cd5(P2O7)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.21 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.46 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.47 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.17–2.41 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.80 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent CdO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent CdO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cd2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Spin dynamics in natural multiferroic pyroxene NaFeSi 2 ⁢O 6

Spin dynamics in the natural mineral aegirine, NaFeSi 2⁢ O 6 , a member of the pyroxene family, was studied by elastic and inelastic neutron scattering. Magnetization and specific-heat measurements as well as single-crystal neutron diffraction maps, taken in the temperature range 2–20 K, confirm two successive magnetic transitions at 8.8 and 5.8 K, consistent with previous studies. The observed spin-wave excitations emerge from the incommensurate magnetic Bragg peaks corresponding to the propagation vector 𝑘 ICM = (0,0.77,0), and extend up to energies of about 1.5 meV. In the low-temperature helical phase, the spin dynamics of the Fe3+ ions is well described by a simple linear spin-wave model. The observed excitations can be modeled using a spin Hamiltonian that includes three primary exchange interactions—intrachain coupling 𝐽 = 0.142⁢(2) ⁢meV, and interchain couplings 𝐽 1 = 0.083⁢(1) ⁢meV and 𝐽 2 = 0.186⁢(1) meV—and an easy-plane anisotropy 𝐷 = 0.020⁢(6)⁢ meV. Furthermore, our results show that no single exchange interaction dominates the spin dynamics. The similar strengths of the intrachain and interchain couplings point to the fact that the magnetic interactions in aegirine are three dimensional rather than confined along one direction. As a result, the system cannot be considered quasi one dimensional, as previously suggested, and calls for further investigations.

Magnetic coupling↗
DOE OSTI2020

Materials Data on LiMg30FeO32 by Materials Project

LiMg30FeO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.20 Å) Li–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and two longer (2.18 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.14 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.14 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.11 Å) and four longer (2.13 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are four shorter (2.12 Å) and two longer (2.13 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.07 Å) Fe–O bond lengths. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Fe3+ atom to form OMg5Fe octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Fe3+ atom to form a mixture of edge and corner-sharing OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The O–Mg bond length is 2.04 Å. In the seventh O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of O–Mg bond distances ranging from 2.04–2.11 Å. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.12 Å) and two longer (2.13 Å) O–Mg bond lengths. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Mg bond length is 2.11 Å. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.11 Å) and two longer (2.15 Å) O–Mg bond lengths. In the twelfth O2- site, O2- is bonded to five Mg2+ and one Fe3+ atom to form a mixture of edge and corner-sharing OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.13 Å) and one longer (2.24 Å) O–Mg bond lengths. In the thirteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. Both O–Mg bond lengths are 2.11 Å. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.09 Å) and two longer (2.11 Å) O–Mg bond lengths. In the fifteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.12 Å) and one longer (2.14 Å) O–Mg bond lengths. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.15 Å. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 2.12–2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb3V3(FeO8)2 by Materials Project

Li4Nb3V3(FeO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four VO6 octahedra, and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two equivalent VO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.77–2.10 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four NbO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Nb–O bond distances ranging from 1.94–2.07 Å. There are two inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the second V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with four equivalent NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 2.09–2.16 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 2.00–2.31 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 2.04–2.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one V+2.33+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent V+2.33+, and one Fe3+ atom to form distorted OLiV2Fe tetrahedra that share corners with two equivalent OLiNbV2 tetrahedra and corners with two equivalent OLiV2Fe trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent V+2.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent V+2.33+ atoms to form a mixture of distorted corner and edge-sharing OLiNbV2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one V+2.33+ atom to form distorted OLiNb2V tetrahedra that share corners with four equivalent OLiNbVFe tetrahedra and a cornercorner with one OLiV2Fe trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V+2.33+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent V+2.33+, and one Fe3+ atom to form distorted OLiV2Fe trigonal pyramids that share corners with five OLiNbVFe tetrahedra and an edgeedge with one OLiNbV2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Nb5+, one V+2.33+, and one Fe3+ atom to form distorted OLiNbVFe tetrahedra that share corners with three OLiNbVFe tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and an edgeedge with one OLiNbVFe tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one V+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one V+2.33+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb5+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe5(CoO6)2 by Materials Project

Li4Fe5(CoO6)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three FeO6 octahedra, edges with two CoO6 octahedra, edges with three LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 1.98–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three FeO6 octahedra, edges with two LiO6 octahedra, edges with two CoO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three FeO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with two FeO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three FeO6 octahedra, edges with two CoO6 octahedra, edges with three FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three FeO6 octahedra, edges with two CoO6 octahedra, edges with three FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with five FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 1.90–2.34 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 2.07–2.29 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Fe3+, and one Co+2.50+ atom to form OLi2Fe2Co square pyramids that share corners with three OLi3Fe2Co octahedra, corners with six OLi2Fe2Co square pyramids, edges with six OLi3Fe2Co octahedra, and edges with two OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 6–12°. In the second O2- site, O2- is bonded to one Li1+, three Fe3+, and one Co+2.50+ atom to form OLiFe3Co square pyramids that share corners with three OLi2Fe3Co octahedra, corners with six OLi2Fe2Co square pyramids, edges with six OLi2Fe3Co octahedra, and edges with two OLiFe3Co square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. In the third O2- site, O2- is bonded to one Li1+, three Fe3+, and one Co+2.50+ atom to form OLiFe3Co square pyramids that share corners with three OLi2Fe3Co octahedra, corners with six OLi2Fe2Co square pyramids, edges with six OLi3Fe2Co octahedra, and edges with two OLiFe3Co square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the fourth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Co+2.50+ atom to form OLi2Fe2Co square pyramids that share corners with three OLi3Fe2Co octahedra, corners with six OLi2Fe2Co square pyramids, edges with six OLi3Fe2Co octahedra, and edges with two OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 7–14°. In the fifth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co+2.50+ atom to form OLi3Fe2Co octahedra that share corners with three OLi2Fe3Co octahedra, corners with three OLiFe3Co square pyramids, edges with six OLi2Fe3Co octahedra, and edges with six OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the sixth O2- site, O2- is bonded to two Li1+, three Fe3+, and one Co+2.50+ atom to form OLi2Fe3Co octahedra that share corners with three OLi3Fe2Co octahedra, corners with three OLi2Fe2Co square pyramids, edges with six OLi3Fe2Co octahedra, and edges with six OLiFe3Co square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co+2.50+ atom to form distorted OLi3Fe2Co octahedra that share corners with three OLi2Fe3Co octahedra, corners with three OLiFe3Co square pyramids, edges with six OLi3Fe2Co octahedra, and edges with six OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. In the eighth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co+2.50+ atom to form OLi3Fe2Co octahedra that share corners with three OLi3Fe2Co octahedra, corners with three OLi2Fe2Co square pyramids, edges with seven OLi3Fe2Co octahedra, and edges with five OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to two Li1+, three Fe3+, and one Co+2.50+ atom to form OLi2Fe3Co octahedra that share corners with three OLi2Fe3Co octahedra, corners with three OLiFe3Co square pyramids, edges with seven OLi3Fe2Co octahedra, and edges with five OLiFe3Co square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the tenth O2- site, O2- is bonded to two Li1+, three Fe3+, and one Co+2.50+ atom to form OLi2Fe3Co octahedra that share corners with three OLi3Fe2Co octahedra, corners with three OLi2Fe2Co square pyramids, edges with six OLi2Fe3Co octahedra, and edges with six OLiFe3Co square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. In the eleventh O2- site, O2- is bonded to two Li1+, two Fe3+, and one Co+2.50+ atom to form OLi2Fe2Co square pyramids that share corners with three OLi2Fe3Co octahedra, corners with six OLi2Fe2Co square pyramids, edges with five OLi3Fe2Co octahedra, and edges with three OLiFe3Co square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the twelfth O2- site, O2- is bonded to one Li1+, three Fe3+, and one Co+2.50+ atom to form OLiFe3Co square pyramids that share corners with three OLi3Fe2Co octahedra, corners with six OLi2Fe2Co square pyramids, edges with five OLi2Fe3Co octahedra, and edges with three OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 3–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Fe3(WO8)2 by Materials Project

Li4V3Fe3(WO8)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four FeO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.85–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There is one shorter (1.89 Å) and three longer (2.07 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four VO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.84–2.22 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.97–2.20 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.98–2.20 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of W–O bond distances ranging from 1.90–2.07 Å. In the second W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of W–O bond distances ranging from 1.88–2.08 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Fe–O bond distances ranging from 2.00–2.22 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one W2+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, one W2+, and two Fe3+ atoms to form distorted corner-sharing OLiFe2W tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Fe3+ atoms to form corner-sharing OLiVFe2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Fe3+ atom to form corner-sharing OLiV2Fe tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one W2+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one W2+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one W2+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W2+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one W2+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one V5+, one W2+, and one Fe3+ atom to form distorted corner-sharing OLiVFeW trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one W2+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one W2+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one W2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one W2+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Fe3(WO8)2 by Materials Project

Li4V3Fe3(WO8)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four FeO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 2.01–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.87–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Li–O bond distances ranging from 1.84–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four VO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of V–O bond distances ranging from 1.84–2.18 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.97–2.21 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–O bond distances ranging from 1.98–2.20 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. In the second W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of W–O bond distances ranging from 1.92–2.15 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 2.02–2.27 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Fe–O bond distances ranging from 2.04–2.27 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one W2+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, one W2+, and two Fe3+ atoms to form distorted OLiFe2W tetrahedra that share corners with two equivalent OLiVFe2 tetrahedra and a cornercorner with one OLiV2Fe trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Fe3+ atoms to form distorted corner-sharing OLiVFe2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Fe3+ atom to form OLiV2Fe tetrahedra that share corners with two equivalent OLiVFeW tetrahedra and corners with three equivalent OLiV2Fe trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one W2+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one W2+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one W2+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W2+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one W2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one W2+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one W2+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiVFeW tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two V5+, and one Fe3+ atom to form distorted OLiV2Fe trigonal pyramids that share corners with four OLiFe2W tetrahedra and an edgeedge with one OLiVFeW tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one W2+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one W2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one W2+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3Fe3(WO8)2 by Materials Project

Li4Mn3Fe3(WO8)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four FeO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.86–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Li–O bond distances ranging from 1.85–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four MnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of W–O bond distances ranging from 1.89–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of W–O bond distances ranging from 1.90–2.17 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 1.91–2.27 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.31 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.92–2.34 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 2.00–2.22 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Fe–O bond distances ranging from 2.05–2.17 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, one Mn+2.33+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+2.33+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+2.33+, and two Fe3+ atoms to form corner-sharing OLiMnFe2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one Fe3+ atom to form corner-sharing OLiMn2Fe tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, one Mn+2.33+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, one Mn+2.33+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded to one Li1+, one W6+, one Mn+2.33+, and one Fe3+ atom to form distorted OLiMnFeW trigonal pyramids that share corners with two equivalent OLiMnFe2 tetrahedra and a cornercorner with one OLiMn2Fe trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Mn+2.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, one Mn+2.33+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one W6+, one Mn+2.33+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with three equivalent OLiMn2Fe tetrahedra and a cornercorner with one OLiMnFeW trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, one Mn+2.33+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one W6+, and two Mn+2.33+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, one Mn+2.33+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3Nb3(FeO8)2 by Materials Project

Li4Nb3Mn3(FeO8)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Li–O bond distances ranging from 1.82–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–73°. There are a spread of Li–O bond distances ranging from 1.84–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four NbO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Li–O bond distances ranging from 2.02–2.12 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Nb–O bond distances ranging from 1.96–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Nb–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.34 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with four NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one NbO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.64 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.44 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2Fe trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one Nb5+, and two Mn+2.33+ atoms to form distorted OLiMn2Nb trigonal pyramids that share corners with five OLiMn2Nb tetrahedra and an edgeedge with one OLiMn2Fe trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two Mn+2.33+ atoms to form distorted corner-sharing OLiMn2Nb tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Nb5+, and one Mn+2.33+ atom to form distorted corner-sharing OLiMnNb2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.33+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom to form distorted OLiMnNbFe tetrahedra that share corners with three OLiMnNb2 tetrahedra, a cornercorner with one OLiMn2Nb trigonal pyramid, and an edgeedge with one OLiMnNbFe tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom to form distorted OLiMnNbFe tetrahedra that share corners with three OLiMnNb2 tetrahedra, a cornercorner with one OLiMn2Nb trigonal pyramid, and an edgeedge with one OLiMnNbFe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb5+, and one Mn+2.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Nb5+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗