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DOE OSTI2020

Materials Data on Ti6Fe8O21 by Materials Project

Ti6Fe8O21 is Ilmenite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.34 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.23 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ti–O bond distances ranging from 1.89–2.20 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Ti–O bond distances ranging from 1.80–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. There are eight inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Fe–O bond distances ranging from 2.02–2.28 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Fe–O bond distances ranging from 2.08–2.24 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine FeO6 octahedra, edges with two TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Fe–O bond distances ranging from 2.03–2.26 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Fe–O bond distances ranging from 2.07–2.31 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Fe–O bond distances ranging from 2.08–2.28 Å. In the sixth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six TiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Fe–O bond distances ranging from 1.98–2.23 Å. In the seventh Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Fe–O bond distances ranging from 1.99–2.22 Å. In the eighth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Fe–O bond distances ranging from 2.05–2.25 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two Fe+2.25+ atoms. In the second O2- site, O2- is bonded to two Ti4+ and two equivalent Fe+2.25+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Fe+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe+2.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.25+ atoms. In the ninth O2- site, O2- is bonded to two Ti4+ and two Fe+2.25+ atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with two OTiFe3 trigonal pyramids and edges with two OTi2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.25+ atoms. In the eleventh O2- site, O2- is bonded to one Ti4+ and three Fe+2.25+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe+2.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe+2.25+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.25+ atoms. In the sixteenth O2- site, O2- is bonded to two Ti4+ and two Fe+2.25+ atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with two OTiFe3 trigonal pyramids and an edgeedge with one OTi2Fe2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.25+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.25+ atoms. In the nineteenth O2- site, O2- is bonded to two Ti4+ and two Fe+2.25+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.25+ atoms. In the twenty-first O2- site, O2- is bonded to two equivalent Ti4+ and two Fe+2.25+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCr3Se2(SO6)4 by Materials Project

MgCr3Se2(SO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.01 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.00 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Se–O bond distances ranging from 1.64–1.69 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the fourth S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CrF6 by Materials Project

Li3CrF6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CrF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 1.98–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. All Li–F bond lengths are 1.86 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CrF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 1.98–2.13 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with eight LiF6 octahedra and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ta9Ti7O42 by Materials Project

Ba6Ti7Ta9O42 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.86 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.23 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.22 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three TiO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three TaO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–44°. There are a spread of Ti–O bond distances ranging from 1.86–2.09 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–44°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. There are five inequivalent Ta+4.89+ sites. In the first Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the second Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. In the third Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TiO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the fourth Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra, corners with three TaO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Ta–O bond distances ranging from 1.94–2.09 Å. In the fifth Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Ta+4.89+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta+4.89+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Ti4+, and one Ta+4.89+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Ta+4.89+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ta+4.89+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ta+4.89+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Ta+4.89+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ta+4.89+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta+4.89+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta+4.89+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta+4.89+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two Ta+4.89+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Ta+4.89+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta+4.89+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta+4.89+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta+4.89+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta+4.89+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Sn3P8O29 by Materials Project

Li6Sn3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.79 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.21–2.50 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–71°. There are a spread of Li–O bond distances ranging from 1.83–2.23 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.13 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.11 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.11 Å. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.09 Å. In the sixth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.09 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sn4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sn4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Fe7Sb(PO4)12 by Materials Project

Li8Fe7Sb(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the fourth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There is one shorter (1.93 Å) and three longer (1.99 Å) Li–O bond length. In the sixth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the eighth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–42°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–42°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Sb, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one Sb and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Sb, and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Sb, and one P atom. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Sb, and one P atom. In the forty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Fe7(PO4)12 by Materials Project

Li9Fe7(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li sites. In the first Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There is one shorter (1.95 Å) and three longer (2.00 Å) Li–O bond length. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the fifth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the eighth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the ninth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–42°. All P–O bond lengths are 1.55 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one Li and one P atom. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the thirty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fortieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the forty-fourth O site, O is bonded in a distorted

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Nb3P8O29 by Materials Project

Li6Nb3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.64 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.36–2.49 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one NbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°. There are a spread of Li–O bond distances ranging from 1.80–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one NbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one NbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.87–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one NbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.14 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one NbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. There are six inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.13 Å. In the third Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.99–2.15 Å. In the fourth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. In the fifth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.02–2.10 Å. In the sixth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.03–2.10 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Nb4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Nb4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonde

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O5F7 by Materials Project

Mn6O5F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with five MnO2F4 octahedra and edges with four MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.13 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. Both Mn–O bond lengths are 1.93 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.17 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with five MnO2F4 octahedra and edges with three MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–56°. There is one shorter (1.97 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.00–2.13 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with five MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are one shorter (1.95 Å) and one longer (2.21 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.03–2.10 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with six MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.31 Å. In the sixth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Mn–O bond distances ranging from 1.95–2.29 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.13 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form distorted MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are one shorter (2.27 Å) and one longer (2.28 Å) Mn–F bond lengths. In the eighth Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with five MnO2F4 octahedra and edges with four MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. There are one shorter (2.08 Å) and one longer (2.32 Å) Mn–F bond lengths. In the ninth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form distorted MnO3F3 octahedra that share corners with six MnO3F3 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Mn–O bond distances ranging from 1.89–2.08 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.38 Å. In the tenth Mn+2.83+ site, Mn+2.83+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.39 Å. In the eleventh Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.24 Å. In the twelfth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.33 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn+2.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in an L-shaped geometry to two Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a water-like geometry to two Mn+2.83+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the ninth F1- site, F1- is bonded in a water-like geometry to two Mn+2.83+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a water-like geometry to two Mn+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2OF3 by Materials Project

Mn2OF3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. Both Mn–O bond lengths are 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.13 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are one shorter (2.02 Å) and one longer (2.03 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.08–2.15 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There is one shorter (1.98 Å) and one longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.13–2.21 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.25 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.16 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.26 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is one shorter (1.96 Å) and one longer (2.03 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.09–2.11 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.24 Å. In the ninth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. The Mn–O bond length is 1.87 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.11 Å. In the tenth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. Both Mn–O bond lengths are 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifteenth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11V8(PO4)12 by Materials Project

Li11V8(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.16 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the eighth 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 1.97–2.36 Å. In the ninth 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 1.99–2.35 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. There are eight inequivalent V+3.12+ sites. In the first V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.97–2.13 Å. In the second V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the third V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.96–2.12 Å. In the fourth V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.98–2.08 Å. In the fifth V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.10 Å. In the sixth V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.97–2.18 Å. In the seventh V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.95–2.09 Å. In the eighth V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.95–2.11 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–39°. 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 corners with four VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–40°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–44°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one V+3.12+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one V+3.12+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.12+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.12+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.12+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.12+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.12+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one V+3.12+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.12+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.12+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.12+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.12+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.12+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one V+3.12+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one V+3.12+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to one V+3.12+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to one V+3.12+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.12+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.12+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one V+3.12+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.12+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a trigonal pyramidal geometry to two Li1+, one V+3.12+, and one P5+ atom. In the thirty-sixth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn12O7F17 by Materials Project

Mn12O7F17 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.58+ sites. In the first Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There is one shorter (1.93 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. In the second Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is one shorter (1.93 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.06–2.18 Å. In the third Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are one shorter (1.97 Å) and one longer (2.06 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.04–2.18 Å. In the fourth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There is one shorter (1.92 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.34 Å. In the fifth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are one shorter (2.01 Å) and one longer (2.03 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.14–2.28 Å. In the sixth Mn+2.58+ site, Mn+2.58+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–F bond distances ranging from 2.06–2.19 Å. In the seventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is one shorter (1.98 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.12–2.23 Å. In the eighth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are one shorter (2.04 Å) and one longer (2.07 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.10–2.17 Å. In the ninth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is one shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. In the tenth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are one shorter (2.09 Å) and one longer (2.12 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.09–2.16 Å. In the eleventh Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.17 Å. In the twelfth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There is one shorter (1.92 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.17 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnF5 by Materials Project

Li3MnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Li–F bond distances ranging from 2.00–2.18 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Li–F bond distances ranging from 1.98–2.14 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.62 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Li–F bond distances ranging from 1.97–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one MnF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Li–F bond distances ranging from 1.96–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with six LiF6 octahedra, edges with two MnF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of Li–F bond distances ranging from 1.95–2.38 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.49 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.43 Å. In the eleventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Li–F bond distances ranging from 1.94–2.39 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.55 Å. In the fourteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of Li–F bond distances ranging from 1.99–2.19 Å. In the fifteenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two MnF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Li–F bond distances ranging from 1.90–2.27 Å. In the sixteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one MnF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Li–F bond distances ranging from 1.96–2.25 Å. In the seventeenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with three LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Li–F bond distances ranging from 1.97–2.18 Å. In the eighteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–F bond distances ranging from 1.94–2.24 Å. In the nineteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Li–F bond distances ranging from 1.95–2.19 Å. In the twentieth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.38 Å. In the twenty-first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Li–F bond distances ranging from 1.96–2.13 Å. In the twenty-second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two MnF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Li–F bond distances ranging from 1.92–2.36 Å. In the twenty-third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.50 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of Li–F bond distances ranging from 1.98–2.34 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–F bond distances ranging from 2.06–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Mn–F bond distances ranging from 2.09–2.24 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, and edges with four LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with two LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Mn–F bond distances ranging from 2.09–2.25 Å. In the fifth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Mn–F bond distances ranging from 2.07–2.22 Å. In the sixth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Mn–F bond distances ranging from 2.07–2.25 Å. In the seventh Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. In the eighth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Mn–F bond distances ranging from 2.08–2.18 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn trigonal pyramids that share corners with four FLi3Mn2 trigonal bipyramids, corners with two FLi3Mn trigonal pyramids, and edges with three FLi3Mn2 trigonal bipyramids. In the third F1- site, F1- is bonded to three Li1+ and two Mn2+ atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with three FLi4Mn trigonal bipyramids, edges with five FLi4Mn trigonal bipyramids, and an edgeedge with one FLi3Mn trigonal pyramid. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded to four Li1+ and one Mn2+ atom to form distorted FLi4Mn trigonal bipyramids that share corners with three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn12O7F17 by Materials Project

Mn12O7F17 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.58+ sites. In the first Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–64°. The Mn–O bond length is 2.01 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.23 Å. In the second Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are one shorter (1.99 Å) and one longer (2.04 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.14–2.19 Å. In the third Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There is one shorter (1.97 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.21 Å. In the fourth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is one shorter (1.95 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.14 Å. In the fifth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.23 Å. In the sixth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.26 Å. In the seventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There is one shorter (1.88 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.00–2.37 Å. In the eighth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. The Mn–O bond length is 2.06 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.32 Å. In the ninth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There is one shorter (1.91 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.01–2.32 Å. In the tenth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. Both Mn–O bond lengths are 1.97 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.37 Å. In the eleventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There is one shorter (1.90 Å) and one longer (1.91 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.01–2.42 Å. In the twelfth Mn+2.58+ site, Mn+2.58+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.33 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(Zr3Te4)4 by Materials Project

Rb(Zr3Te4)4 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.67–4.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.67–4.11 Å. There are eight inequivalent Zr+2.58+ sites. In the first Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Te bond distances ranging from 2.90–3.06 Å. In the second Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.90–3.04 Å. In the third Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.06 Å. In the fourth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.10 Å. In the fifth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the sixth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the seventh Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.91–3.00 Å. In the eighth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.91–3.00 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Rb1+ and four Zr+2.58+ atoms. In the fifth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the sixth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the tenth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the eleventh Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the twelfth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmCo6(CuO10)2 by Materials Project

SmLa7Co6(CuO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.67 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.65 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.64 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.74 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.78 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.00 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.73 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.77 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.97 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.06 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.99 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.04 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.00 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.93 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the seventeenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.97 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.90 Å. In the nineteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.81 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the twenty-first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the twenty-second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.96 Å. In the twenty-third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.91 Å. In the twenty-fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.02 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.92 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.00 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. In the twenty-eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.03 Å. There are twenty-four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.99–2.32 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.99–2.32 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 2.01–2.28 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the ninth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. In the tenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the eleventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twelfth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Co–O bond distances ranging from 1.93–2.07 Å. In the fourteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the fifteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. In the sixteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. In the seventeenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the eighteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the nineteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twentieth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twenty-first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Co–O bond distances ranging from 1.93–2.0

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlV6PSe7 by Materials Project

V6TlPSe7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to two equivalent P3- and four Se2- atoms to form a mixture of corner, edge, and face-sharing VP2Se4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. Both V–P bond lengths are 2.45 Å. There are a spread of V–Se bond distances ranging from 2.44–2.64 Å. In the second V+2.67+ site, V+2.67+ is bonded to two equivalent P3- and four Se2- atoms to form a mixture of corner, edge, and face-sharing VP2Se4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. Both V–P bond lengths are 2.45 Å. There are a spread of V–Se bond distances ranging from 2.44–2.65 Å. In the third V+2.67+ site, V+2.67+ is bonded to two equivalent P3- and four Se2- atoms to form a mixture of corner, edge, and face-sharing VP2Se4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are one shorter (2.44 Å) and one longer (2.45 Å) V–P bond lengths. There are a spread of V–Se bond distances ranging from 2.44–2.64 Å. In the fourth V+2.67+ site, V+2.67+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with eight VP2Se4 octahedra, edges with four VP2Se4 octahedra, and faces with two VSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–Se bond distances ranging from 2.45–2.72 Å. In the fifth V+2.67+ site, V+2.67+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with eight VP2Se4 octahedra, edges with four VP2Se4 octahedra, and faces with two VSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–Se bond distances ranging from 2.45–2.72 Å. In the sixth V+2.67+ site, V+2.67+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with eight VP2Se4 octahedra, edges with four VP2Se4 octahedra, and faces with two VSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–Se bond distances ranging from 2.45–2.73 Å. Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.20–3.23 Å. P3- is bonded to six V+2.67+ atoms to form distorted face-sharing PV6 pentagonal pyramids. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the seventh Se2- site, Se2- is bonded to six V+2.67+ atoms to form distorted face-sharing SeV6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on LiMn4(PO4)3 by Materials Project

LiMn4(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 78–80°. There are a spread of Li–O bond distances ranging from 2.25–2.30 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 78–80°. There are a spread of Li–O bond distances ranging from 2.24–2.32 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Mn–O bond distances ranging from 2.11–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Mn–O bond distances ranging from 2.11–2.26 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Mn–O bond distances ranging from 2.17–2.35 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Mn–O bond distances ranging from 2.17–2.35 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Mn–O bond distances ranging from 2.17–2.34 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Mn–O bond distances ranging from 2.17–2.35 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Mn–O bond distances ranging from 2.10–2.26 Å. In the eighth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Mn–O bond distances ranging from 2.10–2.26 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra, corners with two LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra, corners with two LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra, corners with two LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra, corners with two LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. All P–O bond lengths are 1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗