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DOE OSTI2020

Materials Data on Ba8Sr2Yb5(Cu3O7)5 by Materials Project

Ba8Sr2Yb5(Cu3O7)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.95 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.96 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.94 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.95 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.94 Å. There are five inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.44 Å. In the second Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.45 Å. In the third Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.45 Å. In the fourth Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.44 Å. In the fifth Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.45 Å. There are fifteen inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.39 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.39 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.38 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.40 Å. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.39 Å. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.31 Å. In the seventh Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.36 Å. In the eighth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.31 Å. In the ninth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.31 Å. In the tenth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.32 Å. In the eleventh Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the twelfth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the thirteenth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.95 Å. In the fourteenth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the fifteenth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.93 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the eleventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.33+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Yb3+, and two Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 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 four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.76 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.35 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.29 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.51 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.73 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.86 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.99 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.92 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–1.96 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.02 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–41°. 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 corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the forty-t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ni7P5 by Materials Project

Tb3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to nine Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.06 Å. There are two shorter (2.87 Å) and four longer (2.95 Å) Tb–P bond lengths. In the second Tb site, Tb is bonded in a 2-coordinate geometry to nine Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.05 Å. There are two shorter (2.87 Å) and four longer (2.95 Å) Tb–P bond lengths. In the third Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.93–3.08 Å. There are a spread of Tb–P bond distances ranging from 2.89–2.95 Å. In the fourth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.08 Å. There are two shorter (2.89 Å) and four longer (2.94 Å) Tb–P bond lengths. In the fifth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.07 Å. There are two shorter (2.94 Å) and four longer (2.95 Å) Tb–P bond lengths. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.07 Å. There are two shorter (2.93 Å) and four longer (2.95 Å) Tb–P bond lengths. In the seventh Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are a spread of Tb–P bond distances ranging from 2.91–2.97 Å. In the eighth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.08 Å. There are a spread of Tb–P bond distances ranging from 2.90–2.97 Å. In the ninth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. In the tenth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.05 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. In the eleventh Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are a spread of Tb–P bond distances ranging from 2.90–2.97 Å. In the twelfth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.05 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. There are twenty-eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the second Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the third Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the fourth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.33 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.34 Å. In the sixth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the seventh Ni site, Ni is bonded to three Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb3P4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.32 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded to three Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb3P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.32 Å. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.37 Å. In the tenth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are two shorter (2.25 Å) and two longer (2.38 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.33 Å. In the twelfth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are two shorter (2.25 Å) and two longer (2.35 Å) Ni–P bond lengths. In the thirteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the fourteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the fifteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the sixteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the seventeenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the eighteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the nineteenth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.36 Å. In the twentieth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.36 Å. In the twenty-first Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-second Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.34 Å. In the twenty-third Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.35 Å. In the twenty-fourth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.34 Å. In the twenty-fifth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.35 Å) Ni–P bond lengths. In the twenty-sixth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.33 Å) Ni–P bond lengths. In the twenty-seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.16 Å) and two longer (2.33 Å) Ni–P bond lengths. In the twenty-eighth Ni site, Ni is bonded in a 3-coordinate geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.30 Å) Ni–P bond lengths. There are twenty inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to six Tb and three Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Tb and three Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the ninth P site, P is bonded in a 6-coordinate geometry to two equivalent Tb and six Ni atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ni atoms. In the eleventh P site, P is bonded in a 6-coordinate geometry to two equivalent Tb and six Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ni atoms. In the thirteenth P site, P is bonded in a 7-coordinate geometry to two equivalent Tb and five Ni atoms. In the fourteenth P site, P is bonded in a 7-coordinate geometry to two equivalent Tb and five Ni atoms. In the fifteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the sixteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the seventeenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the eighteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the nineteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the twentieth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10(Sn2S7)3 by Materials Project

In10(Sn2S7)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.82 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.58–2.80 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with seven InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.55–2.83 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with seven InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.55–2.81 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with five InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–S bond distances ranging from 2.56–2.82 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with five InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–S bond distances ranging from 2.54–2.88 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent SnS5 square pyramids, edges with six InS6 octahedra, and an edgeedge with one SnS5 square pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–S bond distances ranging from 2.60–2.75 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one SnS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–S bond distances ranging from 2.62–2.74 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.60–2.71 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. There are a spread of In–S bond distances ranging from 2.49–3.16 Å. In the eleventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 7–61°. There are a spread of In–S bond distances ranging from 2.49–3.13 Å. In the twelfth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with two equivalent SnS5 square pyramids, edges with six InS6 octahedra, and an edgeedge with one SnS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–62°. There are a spread of In–S bond distances ranging from 2.62–2.72 Å. In the thirteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with two equivalent SnS5 square pyramids, edges with six InS6 octahedra, and an edgeedge with one SnS5 square pyramid. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of In–S bond distances ranging from 2.63–2.73 Å. In the fourteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.55–2.95 Å. In the fifteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with seven InS6 octahedra, and edges with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.54–2.89 Å. In the sixteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of In–S bond distances ranging from 2.64–2.76 Å. In the seventeenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one SnS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of In–S bond distances ranging from 2.60–2.77 Å. In the eighteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.66–2.70 Å. In the nineteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent SnS5 square pyramids, and edges with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of In–S bond distances ranging from 2.60–2.76 Å. In the twentieth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent SnS5 square pyramids, and edges with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of In–S bond distances ranging from 2.58–2.80 Å. There are twelve inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) Sn–S bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–2.89 Å. In the third Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sn–S bond lengths. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.74–2.99 Å. In the fifth Sn2+ site, Sn2+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with four InS6 octahedra, edges with three InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–72°. There are a spread of Sn–S bond distances ranging from 2.76–3.06 Å. In the sixth Sn2+ site, Sn2+ is bonded to five S2- atoms to form SnS5 square pyramids that share corners with four InS6 octahedra, edges with three InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedra tilt angles range from 9–72°. There are a spread of Sn–S bond distances ranging from 2.74–3.04 Å. In the seventh Sn2+ site, Sn2+ is bonded to five S2- atoms to form SnS5 square pyramids that share corners with two equivalent InS6 octahedra, edges with five InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Sn–S bond distances ranging from 2.79–2.93 Å. In the eighth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.02 Å. In the ninth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–3.02 Å. In the tenth Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.73–3.18 Å. In the eleventh Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.74–3.10 Å. In the twelfth Sn2+ site, Sn2+ is bonded to seven S2- atoms to form distorted SnS7 pentagonal bipyramids that share corners with eight InS6 octahedra, edges with four InS6 octahedra, and faces with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–71°. There are a spread of Sn–S bond distances ranging from 2.81–3.16 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded to six In3+ atoms to form SIn6 octahedra that share edges with two equivalent SIn6 octahedra and edges with two equivalent SIn3Sn2 square pyramids. In the second S2- site, S2- is bonded to six In3+ atoms to form SIn6 octahedra that share edges with two equivalent SIn6 octahedra and edges with two equivalent SIn3Sn2 square pyramids. In the third S2- site, S2- is bonded to four Sn2+ atoms to form distorted SSn4 trigonal pyramids that share a cornercorner with one SInSn3 tetrahedra, a cornercorner with one SIn3Sn2 trigonal bipyramid, and corners with two equivalent SSn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the seventh S2- site, S2- is bonded to three In3+ and two equivalent Sn2+ atoms to form distorted edge-sharing SIn3Sn2 square pyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the ninth S2- site, S2- is bonded in a distorted see-saw-like geometry to four Sn2+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to one In3+ and four Sn2+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to one In3+ and four Sn2+ atoms. In the seventeenth S2- site, S2- is bonded to one In3+ and three Sn2+ atoms to form distorted SInSn3 tetrahedra that share a cornercorner with one SIn6 octahedra, corners with four SIn3Sn2 square pyramids, corners with two equivalent SInSn3 tetrahedra, a cornercorner with one SSn4 trigonal pyramid, and an edgeedge with one SIn3Sn2 square pyramid. The corner-sharing octahedral tilt angles are 2°. In the eighteenth S2- site, S2- is bonded to one In3+ and three Sn2+ atoms to form distorted SInSn3 tetrahedra that share a cornercorner with one SIn6 octahedra, corners with four SIn3Sn2 square pyramids, corners with two equivalent SInSn3 tetrahedra, and an edgeedge with one SIn3Sn2 square pyramid. The corner-sharing octahedral tilt angles are 2°. In the nineteenth S2- site, S2- is bonded in a 4-coordinate

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.21 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.26 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.98 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.96 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.01 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.01 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–1.99 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li32Mn13Cr3O48 by Materials Project

Li32Cr3Mn13O48 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the seventeenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the eighteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. In the nineteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the twentieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the twenty-first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twenty-second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. In the twenty-third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the twenty-fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the twenty-fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. In the twenty-sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the twenty-seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the twenty-eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the twenty-ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. In the thirtieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the thirty-first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 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 four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.41 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.38 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.43 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.06 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.98 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.96 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.01 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.00 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.92 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.01 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–40°. 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 corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. 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 corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 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 four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.26 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.36 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.15 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.01 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.81–1.98 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–1.97 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.00 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.92 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.05 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.21 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.21 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.24–2.39 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.81 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.94 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.92 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–1.98 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–1.97 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.90 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of P–O bond distances ranging from 1.48–1.58 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 VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(P2O7)4 by Materials Project

Li3Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.49 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.87–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.84–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.88–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.83–2.19 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.32 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 pentagonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.31 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.40 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.54 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.33 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.31 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.62 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.54 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.48 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn+3.25+, and one P5+ atom to form distorted edge-sharing OLi2MnP tetrahedra. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.25+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+3.25+, and one P5+ atom to form distorted edge-sharing OLiMn2P tetrahedra. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Mn+3.25+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.25+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Mn+3.25+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+3.25+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+3.25+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+3.25+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+3.25+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.25+, and one P5+ atom. In the twenty-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ni7O12 by Materials Project

Li3Ni7O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. There are twenty-one inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–O bond distances ranging from 1.87–1.95 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ni–O bond distances ranging from 1.90–2.06 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ni–O bond distances ranging from 1.87–1.94 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ni–O bond distances ranging from 1.88–2.12 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ni–O bond distances ranging from 1.88–1.94 Å. In the sixth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ni–O bond distances ranging from 1.89–2.06 Å. In the seventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ni–O bond distances ranging from 1.86–2.12 Å. In the eighth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ni–O bond distances ranging from 1.89–2.02 Å. In the ninth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the tenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the eleventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ni–O bond distances ranging from 1.87–2.12 Å. In the twelfth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ni–O bond distances ranging from 1.87–2.02 Å. In the thirteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. In the fourteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. In the fifteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ni–O bond distances ranging from 1.89–2.10 Å. In the sixteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.03 Å. In the seventeenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 2.01–2.11 Å. In the eighteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ni–O bond distances ranging from 1.87–2.12 Å. In the nineteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ni–O bond distances ranging from 2.02–2.11 Å. In the twentieth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ni–O bond distances ranging from 1.90–2.08 Å. In the twenty-first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ni–O bond distances ranging from 1.90–2.06 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Ni3+ atoms to form OLiNi4 square pyramids that share corners with nine OLiNi4 square pyramids and edges with eight OLi2Ni3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Ni3+ atoms to form OLi2Ni3 square pyramids that share corners with nine OLiNi4 square pyramids and edges with eight OLi2Ni3 square pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Ni3+ atoms to form a mixture of edge and corner-sharing OLiNi4 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni3+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and four Ni3+ atoms to form a mixture of edge and corner-sharing OLiNi4 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Ni3+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the seventh O2- site, O2- is bonded to one Li1+ and four Ni3+ atoms to

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe4(P2O7)4 by Materials Project

Li3Fe4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–73°. There are a spread of Li–O bond distances ranging from 1.87–2.07 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 1.81–2.24 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–73°. There are a spread of Li–O bond distances ranging from 1.86–2.06 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 1.81–2.25 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.38 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.89–2.40 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.31 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the fifth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.89–2.42 Å. In the sixth Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.04 Å. In the seventh Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.32 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. There are sixteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the tw

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li32Mn13Cr3O48 by Materials Project

Li32Cr3Mn13O48 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.07–2.11 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the seventeenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.10 Å. In the eighteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the nineteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. In the twentieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the twenty-first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twenty-second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the twenty-third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the twenty-fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the twenty-fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the twenty-sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the twenty-seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the twenty-eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the twenty-ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.10 Å. In the thirtieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the thirty-first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a s

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.42 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.30 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.38 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.28 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.18–2.40 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–1.97 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.00 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.00 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.03 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 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 VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-fourth O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 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 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.60 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.87–2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Li–O bond distances ranging from 1.87–2.51 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.09–2.67 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.01 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.05 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.96 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.01 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.04 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.00 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of P–O bond distances ranging from 1.48–1.59 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 VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of P–O bond distances ranging from 1.49–1.63 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 VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.51–1.62 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 VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, 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 two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnV3(PO4)6 by Materials Project

Li6V3Mn(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.56 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.54 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.53 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.59 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.55 Å. In the twelfth 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 1.95–2.75 Å. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.18 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.23 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.13 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.19 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.12 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.32 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–45°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one OLi2VP tetrahedra and an edgeedge with one OLi2MnP tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+, one V+3.33+, and one P5+ atom to form distorted OLi2VP tetrahedra that share a cornercorner with one OLi2MnP trigonal pyramid and an edgeedge with one OLi2VP trigonal pyramid. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP tetrahedra that share a cornercorner with one OLi2VP trigonal pyramid and an edgeedge with one OLi2MnP trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one V+3.33+, and one P5+ atom to form distorted OLi2VP trigonal pyramids that share a cornercorner with one OLi2MnP tetrahedra and an edgeedge with one OLi2VP tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.33+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one V+3.33+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Mn2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.50 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Li–O bond distances ranging from 1.85–2.37 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.26 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.47 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.56 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.01 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.04 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.01 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.80–1.99 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.02 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.97 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. 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 corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. 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 LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonde

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.63 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.53 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.86–2.44 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Li–O bond distances ranging from 1.90–2.35 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.29–2.46 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–1.99 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.97 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.01 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–1.98 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–1.97 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.48–1.60 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 VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V+4.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 15

36 MATERIALS SCIENCE↗