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DOE OSTI2020

Materials Data on Sr3NdTaAl3O12 by Materials Project

Sr3NdTaAl3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.85 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.96 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.03 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.12 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.48–3.11 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.96 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Al–O bond distances ranging from 1.92–1.97 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four Sr, one Ta, and one Al atom. In the second O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the third O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with five OSr4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the fourth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Ta atoms. In the sixth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with five OSr4Al2 octahedra, edges with two OSr3NdAl2 octahedra, and faces with six OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the seventh O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to four Sr and two Al atoms. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, one Ta, and one Al atom. In the tenth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with nine OSr4Al2 octahedra and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent Nd, one Ta, and one Al atom. In the twelfth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with eight OSr3NdAl2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 11–62°. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Sr, one Nd, and two Ta atoms. In the fourteenth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with five OSr4Al2 octahedra, edges with two OSr3NdAl2 octahedra, and faces with six OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifteenth O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two Al atoms. In the seventeenth O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, one Ta, and one Al atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent Nd, one Ta, and one Al atom. In the nineteenth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with nine OSr4Al2 octahedra, edges with two equivalent OSr3NdAl2 octahedra, and faces with two OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the twentieth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, and two Al atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the twenty-second O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the twenty-third O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with five OSr4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ti5Al17O38 by Materials Project

Sr2Ti5Al17O38 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, edges with three AlO6 octahedra, an edgeedge with one AlO4 tetrahedra, faces with two equivalent SrO12 cuboctahedra, a faceface with one AlO6 octahedra, and faces with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sr–O bond distances ranging from 2.64–3.04 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TiO6 octahedra, edges with three AlO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with four AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with three AlO4 tetrahedra, edges with four AlO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–52°. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.84–2.09 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four equivalent AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with eight AlO6 octahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two equivalent TiO6 octahedra, corners with four AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ti and two Al atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, one Ti, and one Al atom. In the third O site, O is bonded to four Al atoms to form distorted OAl4 tetrahedra that share a cornercorner with one OTiAl3 trigonal pyramid and an edgeedge with one OAl4 trigonal pyramid. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ti and one Al atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Sr and three Al atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Sr, one Ti, and two Al atoms. In the seventh O site, O is bonded to one Ti and three Al atoms to form distorted corner-sharing OTiAl3 trigonal pyramids. In the eighth O site, O is bonded in a trigonal planar geometry to one Ti and two Al atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to three equivalent Sr and two Ti atoms. In the tenth O site, O is bonded in a trigonal planar geometry to one Ti and two Al atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Sr, one Ti, and two Al atoms. In the thirteenth O site, O is bonded to four Al atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr, two Ti, and one Al atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Sr, one Ti, and three Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Al atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ti and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPrCoRuO6 by Materials Project

SrPrRuCoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.78 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.80 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ru–O bond distances ranging from 1.97–2.00 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru5+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CaV12O32 by Materials Project

Li2CaV12O32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.59 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ca–O bond distances ranging from 2.30–2.38 Å. There are nine inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.43 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.35 Å. In the sixth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.39 Å. In the seventh V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.33 Å. In the eighth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.65–2.25 Å. In the ninth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.30 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four V5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four V5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four V5+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two V5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one V5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLaScSbO6 by Materials Project

NaLaScSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.66 Å. La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.53 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Sc3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one Sc3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one Sc3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one Sc3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one Sc3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Co2CuO9 by Materials Project

La3Co2CuO9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.77 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.43 Å) and six longer (2.74 Å) La–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There is three shorter (1.95 Å) and three longer (2.00 Å) Co–O bond length. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Cu–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Co+3.50+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Zr8Ni15As16 by Materials Project

La4Zr8Ni15As16 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of La–As bond distances ranging from 3.03–3.12 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are two shorter (3.02 Å) and four longer (3.11 Å) La–As bond lengths. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of La–As bond distances ranging from 3.06–3.47 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are two shorter (3.02 Å) and four longer (3.11 Å) La–As bond lengths. There are eight inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with two equivalent ZrAs5 square pyramids, corners with six NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, an edgeedge with one ZrAs5 square pyramid, edges with four NiAs4 tetrahedra, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.72–2.85 Å. In the second Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with seven NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, edges with four NiAs4 tetrahedra, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.72–2.82 Å. In the third Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with two equivalent ZrAs5 square pyramids, corners with seven NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, edges with four NiAs4 tetrahedra, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.72–2.83 Å. In the fourth Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with seven NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, edges with four NiAs4 tetrahedra, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.73–2.84 Å. In the fifth Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 square pyramids that share corners with four ZrAs6 octahedra, corners with five NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with two equivalent ZrAs5 square pyramids, edges with five NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Zr–As bond distances ranging from 2.74–2.83 Å. In the sixth Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with four ZrAs6 octahedra, corners with seven NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with six NiAs4 tetrahedra, and edges with four ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are one shorter (2.74 Å) and four longer (2.80 Å) Zr–As bond lengths. In the seventh Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with four ZrAs6 octahedra, corners with five NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with two equivalent ZrAs5 square pyramids, edges with six NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Zr–As bond distances ranging from 2.71–2.82 Å. In the eighth Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with four ZrAs6 octahedra, corners with seven NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with six NiAs4 tetrahedra, and edges with four ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are one shorter (2.74 Å) and four longer (2.80 Å) Zr–As bond lengths. There are fifteen inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with two equivalent ZrAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one ZrAs5 square pyramid, edges with two equivalent ZrAs5 trigonal bipyramids, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Ni–As bond distances ranging from 2.39–2.44 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with three ZrAs5 trigonal bipyramids, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Ni–As bond distances ranging from 2.40–2.43 Å. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with seven NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with two equivalent ZrAs5 square pyramids, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ni–As bond distances ranging from 2.39–2.47 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with three ZrAs5 trigonal bipyramids, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ni–As bond distances ranging from 2.40–2.43 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with ten NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–58°. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–As bond lengths. In the sixth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–59°. There are a spread of Ni–As bond distances ranging from 2.43–2.48 Å. In the seventh Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with eight NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of Ni–As bond distances ranging from 2.43–2.47 Å. In the eighth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with ten NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of Ni–As bond distances ranging from 2.44–2.46 Å. In the ninth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs5 square pyramid, corners with nine NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, edges with three NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. There are three shorter (2.46 Å) and one longer (2.48 Å) Ni–As bond lengths. In the tenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten NiAs4 tetrahedra, a cornercorner with one ZrAs5 trigonal bipyramid, edges with two equivalent ZrAs6 octahedra, edges with three NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.43–2.47 Å. In the eleventh Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten NiAs4 tetrahedra, a cornercorner with one ZrAs5 trigonal bipyramid, edges with two equivalent ZrAs6 octahedra, edges with two equivalent ZrAs5 square pyramids, and an edgeedge with one NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.41–2.47 Å. In the twelfth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten NiAs4 tetrahedra, a cornercorner with one ZrAs5 trigonal bipyramid, edges with two equivalent ZrAs6 octahedra, edges with three NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.44–2.48 Å. In the thirteenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four NiAs4 tetrahedra, and an edgeedge with one ZrAs5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ni–As bond distances ranging from 2.40–2.46 Å. In the fourteenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs6 octahedra, corners with two equivalent ZrAs5 square pyramids, corners with nine NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and an edgeedge with one ZrAs5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ni–As bond distances ranging from 2.39–2.46 Å. In the fifteenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four NiAs4 tetrahedra, and an edgeedge with one ZrAs5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ni–As bond distances ranging from 2.40–2.45 Å. There are sixteen inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the fifth As3- site, As3- is bonded to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms to form distorted edge-sharing AsLa2Zr3Ni2 pentagonal bipyramids. In the sixth As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms. In the seventh As3- site, As3- is bonded to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms to form distorted edge-sharing AsLa2Zr3Ni2 pentagonal bipyramids. In the eighth As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms. In the ninth As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent La3+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnP2O7 by Materials Project

LiMnP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 1.86–2.72 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Li–O bond distances ranging from 1.85–2.04 Å. In the third 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 1.83–2.29 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 1.87–2.27 Å. In the fifth 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 1.86–2.73 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Li–O bond distances ranging from 1.85–2.04 Å. In the seventh 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 1.83–2.30 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 1.87–2.27 Å. There are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, and an edgeedge with one MnO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.92–2.26 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.35 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.56 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.97–2.54 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, and an edgeedge with one MnO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.92–2.24 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.35 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.56 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.97–2.54 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 a cornercorner with one MnO6 octahedra, corners with two MnO6 pentagonal pyramids, a cornercorner with one LiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two MnO6 pentagonal pyramids, a cornercorner with one LiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn3+, and one P5+ atom. In the thirteenth O2- si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CaHoCu6(PbO4)4 by Materials Project

Sr4CaHoCu6(PbO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.80 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Ca–O bond lengths. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.40–2.42 Å. There are four inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.34 Å) Cu–O bond lengths. In the second Cu+1.83+ site, Cu+1.83+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the third Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.33 Å) Cu–O bond lengths. In the fourth Cu+1.83+ site, Cu+1.83+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–3.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Cu+1.83+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with six OSr4CuPb octahedra, edges with four equivalent OSr4CuPb octahedra, and a faceface with one OSr2CaHoCu2 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Ho3+, and two Cu+1.83+ atoms. In the third O2- site, O2- is bonded to four Sr2+, one Cu+1.83+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with six OSr4CuPb octahedra, edges with four equivalent OSr4CuPb octahedra, and a faceface with one OSr2CaHoCu2 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. In the fourth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Ho3+, and two Cu+1.83+ atoms to form a mixture of distorted face and corner-sharing OSr2CaHoCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Ho3+, and two Cu+1.83+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.83+, and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Ho3+, and two Cu+1.83+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.83+, and four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2ZnSb2 by Materials Project

Ca2ZnSb2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.13–3.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.16–3.27 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.16–3.64 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.14–3.28 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.17–3.27 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.18–3.28 Å. In the seventh Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with ten CaSb6 octahedra, edges with four CaSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Ca–Sb bond distances ranging from 3.17–3.55 Å. In the eighth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with ten CaSb6 octahedra, edges with four CaSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.59 Å. In the ninth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Ca–Sb bond distances ranging from 3.12–3.32 Å. In the tenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Ca–Sb bond distances ranging from 3.19–3.40 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Ca–Sb bond distances ranging from 3.19–3.37 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Ca–Sb bond distances ranging from 3.17–3.41 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Ca–Sb bond distances ranging from 3.26–3.37 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with six CaSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ca–Sb bond distances ranging from 3.16–3.44 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.48 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–54°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.52 Å. In the seventeenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–54°. There are a spread of Ca–Sb bond distances ranging from 3.22–3.49 Å. In the eighteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Ca–Sb bond distances ranging from 3.23–3.45 Å. There are nine inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Zn–Sb bond distances ranging from 2.68–2.95 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Zn–Sb bond distances ranging from 2.69–2.96 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Zn–Sb bond distances ranging from 2.66–2.86 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of Zn–Sb bond distances ranging from 2.71–2.96 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Zn–Sb bond distances ranging from 2.76–2.84 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Zn–Sb bond distances ranging from 2.75–2.86 Å. In the seventh Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five CaSb6 octahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are a spread of Zn–Sb bond distances ranging from 2.74–2.88 Å. In the eighth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five CaSb6 octahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Zn–Sb bond distances ranging from 2.70–2.92 Å. In the ninth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are one shorter (2.58 Å) and two longer (2.64 Å) Zn–Sb bond lengths. There are eighteen inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Ca2+ and three Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the seventh Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the eighth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the ninth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the tenth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the eleventh Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the twelfth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the thirteenth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Ca2+ and three Zn2+ atoms. In the fourteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form distorted edge-sharing SbCa6Zn pentagonal bipyramids. In the fifteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SbCa6Zn pentagonal bipyramids. In the sixteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SbCa6Zn pentagonal bipyramids. In the seventeenth Sb3- site, Sb3- is bonded in a distorted body-centered cubic geometry to six Ca2+ and two Zn2+ atoms. In the eighteenth Sb3- site, Sb3- is bonded in a distorted body-centered cubic geometry to six Ca2+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–O bond distances ranging from 2.04–2.50 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.06–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 1.96–2.44 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Li–O bond distances ranging from 1.99–2.39 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with two CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Li–O bond distances ranging from 1.94–2.39 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Mn–O bond distances ranging from 1.85–2.03 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Co–O bond distances ranging from 1.81–2.28 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Co–O bond distances ranging from 1.81–2.27 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Co–O bond distances ranging from 1.92–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form a mixture of distorted edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 6–17°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form OLi5Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the ninth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form OLi4Co2 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form distorted OLi3Co3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form distorted OLi3Mn2Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Li13GaSb12 by Materials Project

Li13Ba8GaSb12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with two equivalent LiSb6 octahedra, corners with three BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with three BaSb6 octahedra, edges with two equivalent GaSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of Li–Sb bond distances ranging from 2.86–3.01 Å. In the second Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with three BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with three BaSb6 octahedra, and edges with two equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of Li–Sb bond distances ranging from 2.87–3.10 Å. In the third Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with two equivalent LiSb6 octahedra, corners with three BaSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, corners with six LiSb4 tetrahedra, edges with three BaSb6 octahedra, edges with two equivalent LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are three shorter (2.92 Å) and one longer (3.04 Å) Li–Sb bond lengths. In the fourth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with three BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with three BaSb6 octahedra, and edges with two equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Li–Sb bond distances ranging from 2.86–3.10 Å. In the fifth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share a cornercorner with one BaSb6 octahedra, corners with two equivalent LiSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, an edgeedge with one GaSb4 tetrahedra, and edges with two equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Li–Sb bond distances ranging from 2.90–3.00 Å. In the sixth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share a cornercorner with one LiSb6 octahedra, a cornercorner with one BaSb6 octahedra, corners with ten LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with three LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of Li–Sb bond distances ranging from 2.92–3.06 Å. In the seventh Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share a cornercorner with one BaSb6 octahedra, corners with two equivalent LiSb6 octahedra, corners with ten LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with three LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are three shorter (2.96 Å) and one longer (3.06 Å) Li–Sb bond lengths. In the eighth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share a cornercorner with one LiSb6 octahedra, a cornercorner with one BaSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with three LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Li–Sb bond distances ranging from 2.89–3.16 Å. In the ninth Li1+ site, Li1+ is bonded to six Sb+2.67- atoms to form distorted LiSb6 octahedra that share corners with eight BaSb6 octahedra, corners with ten LiSb4 tetrahedra, edges with two equivalent LiSb6 octahedra, faces with two BaSb6 octahedra, faces with two equivalent GaSb4 tetrahedra, and faces with four LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Li–Sb bond distances ranging from 3.21–3.36 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of Li–Sb bond distances ranging from 3.35–3.47 Å. In the eleventh Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with four BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with four LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of Li–Sb bond distances ranging from 2.83–3.03 Å. In the twelfth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with four BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, an edgeedge with one GaSb4 tetrahedra, edges with three LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Li–Sb bond distances ranging from 2.84–2.95 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with four BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with four LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–55°. There are two shorter (2.82 Å) and two longer (3.08 Å) Li–Sb bond lengths. There are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–4.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to seven Sb+2.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.55–3.80 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–3.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–4.06 Å. In the fifth Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with four equivalent LiSb6 octahedra, a cornercorner with one GaSb4 tetrahedra, corners with seven LiSb4 tetrahedra, edges with four BaSb6 octahedra, edges with two equivalent GaSb4 tetrahedra, edges with five LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ba–Sb bond distances ranging from 3.49–3.63 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with eight LiSb4 tetrahedra, edges with four BaSb6 octahedra, and edges with seven LiSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.52–3.60 Å. In the seventh Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with four equivalent LiSb6 octahedra, corners with three equivalent GaSb4 tetrahedra, corners with five LiSb4 tetrahedra, edges with four BaSb6 octahedra, edges with seven LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ba–Sb bond distances ranging from 3.44–3.69 Å. In the eighth Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with eight LiSb4 tetrahedra, edges with four BaSb6 octahedra, and edges with seven LiSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.50–3.59 Å. Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four BaSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, corners with six LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with four LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–54°. There are a spread of Ga–Sb bond distances ranging from 2.75–2.94 Å. There are twelve inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 10-coordinate geometry to five Li1+, three Ba2+, and two equivalent Ga3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to seven Li1+ and four Ba2+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 10-coordinate geometry to seven Li1+ and four Ba2+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to seven Li1+ and four Ba2+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Li1+, six Ba2+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.88 Å. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Li1+, six Ba2+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.88 Å. In the seventh Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Li1+, six Ba2+, and one Sb+2.67- atom. In the eighth Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Li1+, six Ba2+, and one Sb+2.67- atom. In the ninth Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five Li1+, four Ba2+, and one Ga3+ atom. In the tenth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to six Li1+ and four Ba2+ atoms. In the eleventh Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to five Li1+, four Ba2+, and one Ga3+ atom. In the twelfth Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to six Li1+ and four Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VF6 by Materials Project

Li2VF6 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 to six F1- atoms to form distorted LiF6 octahedra that share corners with two VF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of Li–F bond distances ranging from 1.96–2.33 Å. In the second 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 1.91–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.14 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.23 Å. In the fifth 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 1.94–2.61 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two VF6 octahedra, corners with two LiF4 tetrahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Li–F bond distances ranging from 1.95–2.40 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two VF6 octahedra, a cornercorner with one LiF4 tetrahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Li–F bond distances ranging from 2.00–2.21 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two VF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 19–64°. There are a spread of Li–F bond distances ranging from 1.97–2.36 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three LiF6 octahedra and corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. There are a spread of Li–F bond distances ranging from 1.90–1.92 Å. In the eleventh 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 1.94–2.60 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra and corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Li–F bond distances ranging from 1.86–1.90 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of V–F bond distances ranging from 1.83–1.93 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two LiF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of V–F bond distances ranging from 1.82–1.95 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–F bond distances ranging from 1.81–1.96 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF4 tetrahedra and edges with two LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.82–1.97 Å. In the fifth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–F bond distances ranging from 1.81–1.93 Å. In the sixth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two LiF4 tetrahedra, and edges with two LiF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–F bond distances ranging from 1.76–1.95 Å. There are thirty-six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twentieth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twenty-first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the twenty-third F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one V4+ atom. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the twenty-eighth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twenty-ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the thirtieth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the thirty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the thirty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the thirty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirty-fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V4+ atom. In the thirty-fifth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the thirty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4O5F7 by Materials Project

V4O5F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+4.25+ sites. In the first V+4.25+ site, V+4.25+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There is one shorter (1.67 Å) and one longer (2.13 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–1.98 Å. In the second V+4.25+ site, V+4.25+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of V–O bond distances ranging from 1.67–2.12 Å. There are a spread of V–F bond distances ranging from 1.97–2.01 Å. In the third V+4.25+ site, V+4.25+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There is one shorter (1.66 Å) and one longer (2.14 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–1.99 Å. In the fourth V+4.25+ site, V+4.25+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of V–O bond distances ranging from 1.67–2.15 Å. There are a spread of V–F bond distances ranging from 1.92–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.25+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Pr3BiO12 by Materials Project

Ba4Pr3BiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. There are three inequivalent Pr+3.67+ sites. In the first Pr+3.67+ site, Pr+3.67+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent PrO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Pr–O bond distances ranging from 2.29–2.41 Å. In the second Pr+3.67+ site, Pr+3.67+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are four shorter (2.32 Å) and two longer (2.45 Å) Pr–O bond lengths. In the third Pr+3.67+ site, Pr+3.67+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. All Pr–O bond lengths are 2.34 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are two shorter (2.17 Å) and four longer (2.18 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr+3.67+, and one Bi5+ atom. In the second O2- site, O2- is bonded to two Ba2+ and two Pr+3.67+ atoms to form distorted corner-sharing OBa2Pr2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr+3.67+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pr+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pr+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr+3.67+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPr2Ti2MnO9 by Materials Project

NaPr2Ti2MnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.06 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.86 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.91 Å. There are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.81 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.85 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.76 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.78 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.78 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.65 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.62 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.85–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ti–O bond distances ranging from 1.86–2.30 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.86–2.20 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Pr3+, one Ti4+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Pr3+, one Ti4+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Pr3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Pr3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Mn3+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Mn3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Mn3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Mn3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Mn3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Mn3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Pr3+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Pr3+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Pr3+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Pr3+, and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Pr3+, and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Pr3+, and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Mn3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Mn3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Pr3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtI5(NO)2 by Materials Project

PtI5(NO)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two PtI5(NO)2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded to six I1- atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Pt–I bond distances ranging from 2.68–2.82 Å. In the second Pt5+ site, Pt5+ is bonded to six I1- atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Pt–I bond distances ranging from 2.70–2.79 Å. There are two inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The N–O bond length is 1.15 Å. There are one shorter (2.85 Å) and one longer (2.91 Å) N–I bond lengths. In the second N2+ site, N2+ is bonded in a single-bond geometry to one O2- and one I1- atom. The N–O bond length is 1.15 Å. The N–I bond length is 2.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N2+ and one I1- atom. The O–I bond length is 3.41 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N2+ and one I1- atom. The O–I bond length is 3.64 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent O2- atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent N2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent N2+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Pt5+ and two equivalent O2- atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to two Pt5+ and one N2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.10–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three CoO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.03–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.02–2.40 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.02–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mn–O bond distances ranging from 1.80–2.09 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 2.00–2.09 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 2.00–2.08 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 2.00–2.08 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 2.01–2.08 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–2.47 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form distorted OLi5Mn octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of distorted edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 5–11°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–21°.

36 MATERIALS SCIENCE↗