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DOE OSTI2020

Materials Data on Li5Nb2Cu5O12 by Materials Project

Li5Nb2Cu5O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three CuO6 octahedra, edges with two NbO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Li–O bond distances ranging from 2.05–2.43 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three CuO6 octahedra, edges with two NbO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.01–2.43 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Cu–O bond distances ranging from 2.04–2.51 Å. In the second Cu+1.80+ site, Cu+1.80+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.12 Å. In the third Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Cu–O bond distances ranging from 2.01–2.57 Å. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Cu–O bond distances ranging from 1.99–2.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Nb5+, and one Cu+1.80+ atom. In the second O2- site, O2- is bonded to two Li1+, one Nb5+, and three Cu+1.80+ atoms to form distorted OLi2NbCu3 octahedra that share corners with four OLi2NbCu3 octahedra, corners with two equivalent OLi2NbCu2 square pyramids, edges with seven OLi2NbCu3 octahedra, and edges with three equivalent OLi2NbCu2 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the third O2- site, O2- is bonded to three Li1+, one Nb5+, and two Cu+1.80+ atoms to form distorted OLi3NbCu2 octahedra that share corners with four OLi2NbCu3 octahedra, corners with two equivalent OLi2NbCu2 square pyramids, and edges with seven OLi2NbCu3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fourth O2- site, O2- is bonded to two Li1+, one Nb5+, and two Cu+1.80+ atoms to form distorted OLi2NbCu2 square pyramids that share corners with eight OLi2NbCu3 octahedra, a cornercorner with one OLi2NbCu2 square pyramid, edges with six OLi2NbCu3 octahedra, and an edgeedge with one OLi2NbCu2 square pyramid. The corner-sharing octahedra tilt angles range from 11–82°. In the fifth O2- site, O2- is bonded to three Li1+, one Nb5+, and two Cu+1.80+ atoms to form OLi3NbCu2 octahedra that share corners with four OLi2NbCu3 octahedra, corners with two equivalent OLi2NbCu2 square pyramids, and edges with seven OLi2NbCu3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to two Li1+, one Nb5+, and three Cu+1.80+ atoms to form distorted OLi2NbCu3 octahedra that share corners with four OLi2NbCu3 octahedra, corners with two equivalent OLi2NbCu2 square pyramids, edges with seven OLi2NbCu3 octahedra, and edges with three equivalent OLi2NbCu2 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Ti13O26 by Materials Project

Na7Ti13O26 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with two NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Na–O bond distances ranging from 2.41–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with two NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with three NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Na–O bond distances ranging from 2.39–2.45 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Na–O bond distances ranging from 2.42–2.45 Å. There are seven inequivalent Ti+3.46+ sites. In the first Ti+3.46+ site, Ti+3.46+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four NaO6 octahedra, edges with three NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. In the second Ti+3.46+ site, Ti+3.46+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NaO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the third Ti+3.46+ site, Ti+3.46+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with two NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the fourth Ti+3.46+ site, Ti+3.46+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three NaO6 octahedra, edges with three NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the fifth Ti+3.46+ site, Ti+3.46+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with four NaO6 octahedra and edges with six TiO6 octahedra. There are two shorter (2.00 Å) and four longer (2.01 Å) Ti–O bond lengths. In the sixth Ti+3.46+ site, Ti+3.46+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NaO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the seventh Ti+3.46+ site, Ti+3.46+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO6 octahedra, edges with three NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Ti–O bond distances ranging from 2.02–2.06 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti+3.46+ atoms. In the second O2- site, O2- is bonded to two Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with five ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 trigonal pyramids, edges with five ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the third O2- site, O2- is bonded to two Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with four ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, edges with six ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with seven ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, edges with five ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with five ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, and edges with four ONa2Ti3 square pyramids. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.46+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with eight ONa2Ti3 square pyramids, edges with three ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the seventh O2- site, O2- is bonded to two Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with three ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 trigonal pyramids, edges with five ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ti+3.46+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti+3.46+ atoms. In the tenth O2- site, O2- is bonded to one Na1+ and three Ti+3.46+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with six ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, and edges with five ONa2Ti3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with five ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, edges with seven ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to two Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with four ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, edges with six ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with eight ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, edges with six ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn(PO3)4 by Materials Project

LiSn(PO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.20–2.33 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.20–2.33 Å. There are eight 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 SnO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Cu11O15 by Materials Project

Mg4Cu11O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. There are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.67 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.63 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.64 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.67 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.64 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.61 Å. In the seventh Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.65 Å. In the eighth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.61 Å. In the ninth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.66 Å. In the tenth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the eleventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cu–O bond distances ranging from 2.06–2.29 Å. In the twelfth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cu–O bond distances ranging from 2.06–2.28 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu3 square pyramids. In the second O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu3 square pyramids. In the third O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu3 square pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form distorted OMg2Cu3 square pyramids that share corners with six OMg2Cu3 square pyramids and edges with three OMgCu4 square pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to six Cu2+ atoms. In the eighth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form distorted OMg2Cu3 square pyramids that share corners with six OMg2Cu3 square pyramids and edges with three OMgCu4 square pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to six Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the fourteenth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form distorted OMgCu4 square pyramids that share corners with six OMgCu4 square pyramids and edges with three OMg2Cu3 square pyramids. In the fifteenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form distorted OMg2Cu3 square pyramids that share corners with six OMgCu4 square pyramids and edges with three OMg2Cu3 square pyramids. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the eighteenth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form distorted OMgCu4 square pyramids that share corners with six OMg2Cu3 square pyramids and edges with three OMgCu4 square pyramids. In the nineteenth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMgCu4 square pyramids. In the twentieth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMgCu4 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5BiO5 by Materials Project

Na5BiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with two NaO5 square pyramids, corners with three NaO5 trigonal bipyramids, edges with three equivalent BiO6 octahedra, edges with three NaO5 square pyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent BiO6 octahedra, corners with three NaO5 square pyramids, corners with two NaO5 trigonal bipyramids, edges with two equivalent BiO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with three NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent BiO6 octahedra, corners with three NaO5 square pyramids, corners with two NaO5 trigonal bipyramids, edges with two equivalent BiO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with three NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two NaO5 square pyramids, corners with three NaO5 trigonal bipyramids, edges with three equivalent BiO6 octahedra, edges with three NaO5 square pyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.41 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO5 square pyramids, edges with four NaO5 square pyramids, and edges with six NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.13–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form a mixture of edge and corner-sharing ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–21°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Bi5+ atoms to form ONa4Bi2 octahedra that share corners with six ONa4Bi2 octahedra and edges with ten ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form ONa5Bi octahedra that share corners with six ONa4Bi2 octahedra and edges with nine ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the fourth O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form ONa5Bi octahedra that share corners with six ONa4Bi2 octahedra and edges with nine ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–24°. In the fifth O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form a mixture of edge and corner-sharing ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–21°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2(PO4)3 by Materials Project

LiTi2(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. All P–O bond lengths are 1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and 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 four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.54 Å. There are one shorter (2.11 Å) and one longer (2.23 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.14–2.29 Å. There are a spread of Li–F bond distances ranging from 2.02–2.09 Å. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.17–2.25 Å. There are a spread of Li–F bond distances ranging from 1.99–2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.91–2.62 Å. The Li–F bond length is 2.23 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.20–2.29 Å. There are a spread of Li–F bond distances ranging from 2.04–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form distorted LiO2F4 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are one shorter (1.87 Å) and one longer (2.37 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.03–2.47 Å. In the seventh Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Li–O bond distances ranging from 2.22–2.31 Å. There are a spread of Li–F bond distances ranging from 2.03–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 1.92–2.38 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Li–F bond lengths. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with three LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. The V–F bond length is 2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of V–O bond distances ranging from 2.02–2.08 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the fourth V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with six LiO3F3 octahedra, edges with two LiO2F4 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of V–O bond distances ranging from 1.94–2.02 Å. There are one shorter (2.18 Å) and one longer (2.19 Å) V–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five FLi3V3 octahedra, edges with two FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with four FLi3V3 octahedra, edges with three FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two OLi6 octahedra, corners with two equivalent FLi6 octahedra, edges with five FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with four OLi6 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with four OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form distorted FLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with five FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with five OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and 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 to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO5F octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. There are a spread of Li–F bond distances ranging from 2.01–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.55 Å. There are one shorter (2.14 Å) and one longer (2.29 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.21–2.35 Å. There are a spread of Li–F bond distances ranging from 1.96–2.09 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. The Li–F bond length is 2.30 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.24–2.26 Å. There are a spread of Li–F bond distances ranging from 2.04–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with six LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.20–2.29 Å. There are a spread of Li–F bond distances ranging from 2.01–2.11 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 1.90–2.53 Å. There are one shorter (2.14 Å) and one longer (2.20 Å) Li–F bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.87 Å) and one longer (2.44 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.00–2.45 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with four LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of V–O bond distances ranging from 1.96–2.08 Å. The V–F bond length is 2.16 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 2.03–2.11 Å. In the third V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with four LiO3F3 octahedra, edges with three LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of V–O bond distances ranging from 1.96–2.04 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of V–O bond distances ranging from 2.02–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five FLi6 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with four FLi6 octahedra, an edgeedge with one FLi6 octahedra, and edges with eleven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with two equivalent FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. In the second F1- site, F1- is bonded to six Li1+ atoms to form distorted FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3OF8 by Materials Project

Li4Mn3OF8 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 four F1- atoms to form LiF4 tetrahedra that share corners with two MnOF5 octahedra, corners with two equivalent MnOF5 pentagonal pyramids, corners with three LiOF3 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, and an edgeedge with one MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–65°. There are a spread of Li–F bond distances ranging from 1.84–1.91 Å. In the second Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share a cornercorner with one MnO2F4 octahedra, corners with two equivalent MnOF5 pentagonal pyramids, corners with four LiF4 tetrahedra, and an edgeedge with one MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 72°. The Li–O bond length is 1.86 Å. There is two shorter (1.88 Å) and one longer (1.93 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four MnOF5 octahedra, corners with two LiOF3 tetrahedra, and a cornercorner with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 37–77°. There are a spread of Li–F bond distances ranging from 1.85–1.91 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent MnOF5 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Li–F bond distances ranging from 1.84–1.93 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.92 Å. In the sixth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 trigonal pyramids that share corners with two MnOF5 octahedra, corners with four LiF4 tetrahedra, and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 68–71°. The Li–O bond length is 1.86 Å. There is two shorter (1.88 Å) and one longer (1.94 Å) Li–F bond length. In the seventh Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 tetrahedra that share a cornercorner with one MnO2F4 octahedra, corners with four LiOF3 tetrahedra, and an edgeedge with one MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 73°. The Li–O bond length is 1.86 Å. There are a spread of Li–F bond distances ranging from 1.88–1.94 Å. In the eighth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Li–F bond length. In the ninth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with two equivalent MnOF5 octahedra, corners with two LiF4 tetrahedra, and a cornercorner with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 70–80°. There are a spread of Li–F bond distances ranging from 1.86–1.97 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnOF5 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of Li–F bond distances ranging from 1.83–1.95 Å. In the eleventh Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnO2F4 octahedra, corners with two equivalent MnOF5 pentagonal pyramids, and corners with four LiOF3 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Li–F bond distances ranging from 1.85–1.88 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two MnOF5 octahedra, corners with two equivalent MnOF5 pentagonal pyramids, corners with three LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, and an edgeedge with one MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Li–F bond distances ranging from 1.86–1.89 Å. There are nine inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Mn–O bond length is 2.06 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.50 Å. In the second Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share a cornercorner with one MnO2F4 octahedra, a cornercorner with one MnOF5 pentagonal pyramid, corners with six LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, an edgeedge with one MnOF5 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedral tilt angles are 62°. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.50 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.55 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Mn–O bond length is 2.11 Å. There are a spread of Mn–F bond distances ranging from 2.22–2.75 Å. In the fifth Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 pentagonal pyramids that share corners with three MnOF5 octahedra and corners with eight LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.21–2.25 Å. In the sixth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.11 Å. There are a spread of Mn–F bond distances ranging from 2.19–2.46 Å. In the seventh Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share a cornercorner with one MnOF5 pentagonal pyramid, corners with six LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, an edgeedge with one MnOF5 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiOF3 trigonal pyramid. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.51 Å. In the eighth Mn2+ site, Mn2+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share a cornercorner with one MnOF5 octahedra, a cornercorner with one MnOF5 pentagonal pyramid, corners with seven LiOF3 tetrahedra, and edges with two LiOF3 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are one shorter (2.09 Å) and one longer (2.10 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.20–2.49 Å. In the ninth Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.09–2.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn2+ atoms to form OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three FLi2Mn2 tetrahedra, and an edgeedge with one FLi2Mn2 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Mn2+ atoms to form OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra and corners with three FLi2Mn2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Mn2+ atoms to form OLiMn3 tetrahedra that share corners with three FLi2Mn2 tetrahedra. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, a cornercorner with one FLi2Mn2 tetrahedra, and an edgeedge with one OLiMn3 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with three OLiMn3 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms. In the eleventh F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with two OLiMn3 tetrahedra. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and two Mn2+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Mn2+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and three Mn2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom. In the eighteenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom. In the nineteenth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with two OLiMn3 tetrahedra. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Mn2+ atoms. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Mn2+ atoms. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the twenty-fourth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form FLi2Mn2 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra and a cornercorner with one FLi2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4(OF3)3 by Materials Project

V4(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There is one shorter (1.99 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–1.97 Å. In the second V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There is one shorter (1.69 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.94–2.06 Å. In the third V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There is one shorter (1.68 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.97–2.03 Å. In the fourth V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There is one shorter (1.95 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.01 Å. In the fifth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.96–2.06 Å. In the sixth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.95–2.05 Å. In the seventh V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.97–2.05 Å. In the eighth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.96–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Fe3Co7O20 by Materials Project

Li8Fe3Co7O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six CoO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Li–O bond distances ranging from 2.02–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Li–O bond distances ranging from 2.00–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. There are seven inequivalent Co+3.29+ sites. In the first Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the second Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Co–O bond distances ranging from 1.92–1.96 Å. In the third Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There is one shorter (1.89 Å) and five longer (1.90 Å) Co–O bond length. In the fourth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Co–O bond distances ranging from 1.92–1.98 Å. In the fifth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the sixth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is four shorter (1.90 Å) and two longer (1.91 Å) Co–O bond length. In the seventh Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with five OLi3Fe2Co octahedra, a cornercorner with one OLiCo3 trigonal pyramid, edges with ten OLi3FeCo2 octahedra, and edges with two equivalent OLi2Co3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.29+ atoms to form OLi2Co3 square pyramids that share corners with five OLi3Co3 octahedra, corners with four OLiCo3 trigonal pyramids, edges with six OLi3Co3 octahedra, and edges with two equivalent OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with two OLi3Co3 octahedra, corners with four equivalent OLi2Co3 square pyramids, edges with six OLi3Co3 octahedra, edges with two equivalent OLi2Co3 square pyramids, and edges with four OLiCo3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.29+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLi3Co3 octahedra, corners with four OLi2Co3 square pyramids, corners with four OLiCo3 trigonal pyramids, edges with four OLi3Co3 octahedra, and an edgeedge with one OLiCo3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–16°. In the fifth O2- site, O2- is bonded to one Li1+ and three Co+3.29+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLi3Co3 octahedra, corners with four OLi2Co3 square pyramids, corners with four OLiCo3 trigonal pyramids, edges with four OLi3Co3 octahedra, and an edgeedge with one OLiCo3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–19°. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and two equivalent Co+3.29+ atoms to form OLi2FeCo2 square pyramids that share corners with five OLi3Co3 octahedra, corners with four OLiCo3 trigonal pyramids, edges with six OLi3Co3 octahedra, and edges with two equivalent OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with two OLi3Co3 octahedra, corners with four equivalent OLi2FeCo2 square pyramids, edges with six OLi3Co3 octahedra, edges with two equivalent OLi2FeCo2 square pyramids, and edges with four OLiCo3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co+3.29+ atom to form OLi3Fe2Co octahedra that share corners with five OLi3Fe2Co octahedra, a cornercorner with one OLiCo3 trigonal pyramid, edges with ten OLi3Co3 octahedra, and edges with two equivalent OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co+3.29+ atom to form OLi3Fe2Co octahedra that share corners with four equivalent OLi3Fe2Co octahedra, a cornercorner with one OLi2Fe2Co square pyramid, a cornercorner with one OLiCo3 trigonal pyramid, edges with ten OLi3Co3 octahedra, and edges with two equivalent OLi2FeCo2 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co+3.29+ atoms to form OLi3FeCo2 octahedra that share corners with four equivalent OLi3FeCo2 octahedra, a cornercorner with one OLi2FeCo2 square pyramid, a cornercorner with one OLiFeCo2 trigonal pyramid, edges with ten OLi3Fe2Co octahedra, and edges with two equivalent OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co+3.29+ atoms to form OLi3FeCo2 octahedra that share corners with five OLi3Co3 octahedra, a cornercorner with one OLiFeCo2 trigonal pyramid, edges with ten OLi3Fe2Co octahedra, and edges with two equivalent OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Co+3.29+ atom to form OLi2Fe2Co square pyramids that share corners with five OLi3Fe2Co octahedra, corners with four OLiFeCo2 trigonal pyramids, edges with six OLi3FeCo2 octahedra, and edges with two equivalent OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co+3.29+ atom to form OLi3Fe2Co octahedra that share corners with two OLi3Fe2Co octahedra, corners with four equivalent OLi2Fe2Co square pyramids, edges with six OLi3FeCo2 octahedra, edges with two equivalent OLi2Fe2Co square pyramids, and edges with four OLiFeCo2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Co+3.29+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners wi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V4O11F by Materials Project

Li3V4O11F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. The Li–F bond length is 1.96 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two VO6 octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Li–O bond distances ranging from 1.95–2.30 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.73–2.30 Å. The V–F bond length is 2.02 Å. In the second 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 1.68–2.35 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–O bond distances ranging from 1.75–2.33 Å. In the fourth V5+ site, V5+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.67–2.04 Å. The V–F bond length is 2.31 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form edge-sharing OLi2V2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the tenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form edge-sharing OLi2V2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. F1- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V2F7 by Materials Project

Li2V2F7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–F bond distances ranging from 1.87–1.99 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 1.89–1.98 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one VF6 octahedra, corners with seven LiF4 tetrahedra, and edges with two equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–F bond distances ranging from 2.05–2.21 Å. In the second V+2.50+ site, V+2.50+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one VF6 octahedra, corners with four LiF4 tetrahedra, and edges with three VF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–F bond distances ranging from 1.88–2.09 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V+2.50+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V+2.50+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+2.50+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V+2.50+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to three V+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCaI4 by Materials Project

BaCaI4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Ba–I bond distances ranging from 3.31–3.65 Å. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three BaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ba–I bond distances ranging from 3.30–3.62 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four BaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three BaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Ca–I bond distances ranging from 2.99–3.30 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four BaI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ca–I bond distances ranging from 2.99–3.32 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a linear geometry to one Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu2SbO6 by Materials Project

Li3Cu2SbO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Li–O bond distances ranging from 2.09–2.42 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Li–O bond distances ranging from 2.03–2.39 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.11 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Cu–O bond distances ranging from 1.99–2.49 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are two shorter (2.00 Å) and four longer (2.02 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BiS3 by Materials Project

Li2BiS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S+1.67- atoms to form LiS5 trigonal bipyramids that share corners with two equivalent BiS6 octahedra, corners with three equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with four equivalent BiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and edges with three equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–73°. There are a spread of Li–S bond distances ranging from 2.48–2.86 Å. In the second Li1+ site, Li1+ is bonded to four S+1.67- atoms to form distorted LiS4 tetrahedra that share corners with four equivalent BiS6 octahedra, corners with three equivalent LiS5 trigonal bipyramids, edges with two equivalent BiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–86°. There are a spread of Li–S bond distances ranging from 2.39–2.64 Å. Bi3+ is bonded to six S+1.67- atoms to form distorted BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two equivalent BiS6 octahedra, edges with two equivalent LiS4 tetrahedra, and edges with four equivalent LiS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Bi–S bond distances ranging from 2.69–3.33 Å. There are three inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent Bi3+ atoms. In the second S+1.67- site, S+1.67- is bonded to three Li1+ and two equivalent Bi3+ atoms to form distorted SLi3Bi2 square pyramids that share a cornercorner with one SLi4Bi2 octahedra, corners with two equivalent SLi3Bi2 square pyramids, edges with five equivalent SLi4Bi2 octahedra, and an edgeedge with one SLi3Bi2 square pyramid. The corner-sharing octahedral tilt angles are 21°. In the third S+1.67- site, S+1.67- is bonded to four Li1+ and two equivalent Bi3+ atoms to form distorted SLi4Bi2 octahedra that share corners with two equivalent SLi4Bi2 octahedra, a cornercorner with one SLi3Bi2 square pyramid, edges with three equivalent SLi4Bi2 octahedra, and edges with five equivalent SLi3Bi2 square pyramids. The corner-sharing octahedral tilt angles are 12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Bi2O7 by Materials Project

Li6Bi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with four equivalent LiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, edges with four equivalent BiO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three equivalent LiO5 square pyramids, corners with three equivalent LiO4 tetrahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with four equivalent BiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with five equivalent BiO6 octahedra, corners with three equivalent LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one BiO6 octahedra, an edgeedge with one LiO5 square pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–80°. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with five equivalent LiO4 tetrahedra, an edgeedge with one BiO6 octahedra, edges with four equivalent LiO5 square pyramids, an edgeedge with one LiO4 tetrahedra, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Bi–O bond distances ranging from 2.17–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Bi4+ atoms to form OLi4Bi2 octahedra that share corners with six equivalent OLi5Bi octahedra, edges with six OLi4Bi2 octahedra, and edges with four equivalent OLi3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–21°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Bi4+ atoms to form distorted OLi4Bi2 octahedra that share corners with six equivalent OLi3Bi2 trigonal bipyramids, edges with eight OLi4Bi2 octahedra, and an edgeedge with one OLi3Bi2 trigonal bipyramid. In the third O2- site, O2- is bonded to five Li1+ and one Bi4+ atom to form OLi5Bi octahedra that share corners with three equivalent OLi4Bi2 octahedra, a cornercorner with one OLi3Bi2 trigonal bipyramid, edges with seven OLi4Bi2 octahedra, and edges with three equivalent OLi3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–21°. In the fourth O2- site, O2- is bonded to three Li1+ and two equivalent Bi4+ atoms to form distorted OLi3Bi2 trigonal bipyramids that share corners with seven OLi4Bi2 octahedra, corners with two equivalent OLi3Bi2 trigonal bipyramids, and edges with six OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–82°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlVO4 by Materials Project

LiVAlO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two AlO6 octahedra, corners with four VO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two AlO6 octahedra, corners with four VO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Li–O bond distances ranging from 2.11–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three AlO6 octahedra, edges with two LiO6 octahedra, edges with three VO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two VO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of V–O bond distances ranging from 1.91–2.07 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two VO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of V–O bond distances ranging from 1.87–2.06 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three LiO6 octahedra, edges with two AlO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two LiO6 octahedra, edges with two AlO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two LiO6 octahedra, edges with two AlO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Al–O bond distances ranging from 1.90–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Al3+ atom. In the second O2- site, O2- is bonded to two Li1+, one V4+, and two Al3+ atoms to form OLi2Al2V square pyramids that share corners with two OLi2AlV2 square pyramids, corners with three OLiAlV2 trigonal pyramids, edges with five OLi2Al2V square pyramids, and an edgeedge with one OLiAlV2 trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one V4+, and two Al3+ atoms to form OLi2Al2V square pyramids that share corners with three OLi2Al2V square pyramids, corners with three OLiAlV2 trigonal pyramids, edges with five OLi2Al2V square pyramids, and an edgeedge with one OLiAl2V trigonal pyramid. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one V4+, and two Al3+ atoms to form OLi2Al2V square pyramids that share corners with three OLi2Al2V square pyramids, corners with three OLiAlV2 trigonal pyramids, and edges with five OLi2Al2V square pyramids. In the seventh O2- site, O2- is bonded to two Li1+, one V4+, and two Al3+ atoms to form OLi2Al2V square pyramids that share corners with three OLi2Al2V square pyramids, a cornercorner with one OLiAlV2 trigonal pyramid, edges with five OLi2Al2V square pyramids, and edges with two OLiAlV2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two V4+, and one Al3+ atom to form OLiAlV2 trigonal pyramids that share corners with six OLi2Al2V square pyramids, a cornercorner with one OLiAl2V trigonal pyramid, and edges with three OLi2Al2V square pyramids. In the ninth O2- site, O2- is bonded to one Li1+, one V4+, and two Al3+ atoms to form distorted OLiAl2V trigonal pyramids that share corners with seven OLi2Al2V square pyramids, a cornercorner with one OLiAlV2 trigonal pyramid, and edges with three OLi2Al2V square pyramids. In the tenth O2- site, O2- is bonded to two Li1+, two V4+, and one Al3+ atom to form OLi2AlV2 square pyramids that share corners with two OLi2Al2V square pyramids, corners with two OLiAlV2 trigonal pyramids, edges with five OLi2Al2V square pyramids, and an edgeedge with one OLiAl2V trigonal pyramid. In the eleventh O2- site, O2- is bonded to two Li1+, one V4+, and two Al3+ atoms to form OLi2Al2V square pyramids that share corners with three OLi2Al2V square pyramids, a cornercorner with one OLiAl2V trigonal pyramid, edges with five OLi2Al2V square pyramids, and an edgeedge with one OLiAlV2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Al3+ atom.

36 MATERIALS SCIENCE↗