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DOE OSTI2020

Materials Data on BaLa8Co(Si3O13)2 by Materials Project

La8BaCoSi6O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.03 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.80 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.81 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.82 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.81 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.55–2.82 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.91 Å. Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.20–2.55 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one Co2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one Co2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one Co2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+, one Co2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+, one Co2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+, one Co2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Y9Al20O48 by Materials Project

Yb3Y9Al20O48 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.49 Å. In the second Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.48 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.46 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the fourth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the fifth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.46 Å) Y–O bond lengths. In the sixth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.46 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.79 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.78 Å) and three longer (1.79 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.96 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four 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 1.97–2.17 Å. In the second 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 1.95–2.23 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Li–O bond distances ranging from 1.87–2.17 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 1.96–2.17 Å. In the fifth 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 1.97–2.16 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 1.88–2.22 Å. In the seventh 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 eighth 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 1.95–2.19 Å. In the ninth 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 1.96–2.22 Å. In the tenth 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 1.91–2.24 Å. In the eleventh 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 1.97–2.18 Å. In the twelfth 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 1.94–2.26 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ 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 1.88–2.02 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.03 Å. In the third V4+ site, V4+ 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 1.88–2.01 Å. In the fourth V4+ site, V4+ 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 1.85–2.03 Å. In the fifth V4+ site, V4+ 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 1.89–2.00 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.05 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, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 39–45°. There are a spread of P–O bond distances ranging from 1.48–1.63 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 PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of P–O bond distances ranging from 1.49–1.60 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 PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share 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 41–42°. 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 four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 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 PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 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 PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 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 three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.51–1.62 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 corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of P–O bond distances ranging from 1.49–1.59 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 corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of P–O bond distances ranging from 1.49–1.60 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 PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. 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 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 41–46°. There are a spread of P–O bond distances ranging from 1.51–1.62 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 trigonal planar geometry to one Li1+, one V4+, 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 V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ 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 V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, 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 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe4(P2O7)4 by Materials Project

Li5Fe4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.68 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Li–O bond distances ranging from 1.89–2.09 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 1.86–2.19 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 and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.85–2.11 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.75 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra 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 66°. There are a spread of Li–O bond distances ranging from 1.86–2.08 Å. In the tenth 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 1.95–2.26 Å. There are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.13 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.64 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.37 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- 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 1.93–2.20 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.21 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.57 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.45 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.18 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 FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–49°. 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 FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, 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 P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. 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 FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. 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 FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. 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 FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.75+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe+2.75+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Fe7P6(O8F)3 by Materials Project

Na7Fe7(PO4)6F3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.02 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.03 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are one shorter (2.47 Å) and two longer (2.48 Å) Na–O bond lengths. All Na–F bond lengths are 2.40 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.73 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.72 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.73 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.21 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.21 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.20 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. The Fe–F bond length is 2.15 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. The Fe–F bond length is 2.15 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.34 Å. The Fe–F bond length is 2.15 Å. In the seventh Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.31 Å) and two longer (2.32 Å) Fe–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3(SiO4)3 by Materials Project

Li4Fe3(SiO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.06 Å. In the third Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.06 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. There are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.93 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.93 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the nineteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Cr3NiP4(CO7)4 by Materials Project

Li12Cr3NiP4(CO7)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.25 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 1.90–2.19 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two CrO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 67–88°. There are a spread of Li–O bond distances ranging from 2.08–2.40 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 64–89°. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two CrO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 67–88°. There are a spread of Li–O bond distances ranging from 2.09–2.44 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–86°. There are a spread of Li–O bond distances ranging from 2.08–2.35 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 1.90–2.20 Å. In the eighth 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 1.89–2.20 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.05–2.45 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.04–2.46 Å. In the third Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.04–2.47 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.03–2.27 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with three CrO6 octahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–65°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with three CrO6 octahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–61°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–65°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–66°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cr2+, and one C4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one C4+ atom to form edge-sharing OLi3C tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cr2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cr2+, and one C4+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted edge-sharing OLi3C tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cr2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr2+, and one P5+ atom. In the tenth O2- site, O2- is bonded to two equivalent Li1+, one Cr2+, and one P5+ atom to form distorted OLi2CrP tetrahedra that share a cornercorner with one OLi2CrP trigonal pyramid and an edgeedge with one OLi3C tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, one Ni2+, and one P5+ atom to form distorted OLi2NiP tetrahedra that share a cornercorner with one OLi2CrP trigonal pyramid and an edgeedge with one OLi3C tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+, one Cr2+, and one P5+ atom to form distorted edge-sharing OLi2CrP tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+, one Cr2+, and one P5+ atom to form distorted OLi2CrP tetrahedra that share corners with two equivalent OLi2CrP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixteenth O2- site, O2- is bonded to two equivalent Li1+, one Cr2+, and one P5+ atom to form distorted corner-sharing OLi2CrP trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cr2+, and one C4+ atom. In the twentieth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form edge-sharing OLi3C tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ni2+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cr2+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaAl6Si6(HO6)4 by Materials Project

KNaAl6Si6(HO6)4 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.71–2.89 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.79–2.95 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.86 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.47–2.92 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO6 octahedra, corners with three NaO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There is three shorter (1.76 Å) and one longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO6 octahedra, corners with three KO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three NaO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three KO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–72°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three NaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three NaO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three KO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three KO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Zn2Fe19O32 by Materials Project

Li3Fe19Zn2O32 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with eleven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (1.99 Å) and three longer (2.01 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. There are fifteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four ZnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five ZnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Fe–O bond lengths. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is three shorter (1.95 Å) and one longer (1.96 Å) Fe–O bond length. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the eleventh O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twentieth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with seven OFe4 trigonal pyramids and edges with two OLiFe3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with seven OFe4 trigonal pyramids and edges with two equivalent OLiFe3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5AlSi2O13 by Materials Project

La5AlSi2O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.84 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.94 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.90 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.91 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.84 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.94 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.91 Å. In the ninth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.98 Å. In the tenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.95 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5H18N3O17 by Materials Project

V5O14V5NH4O14(NH4)5(H2O)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten ammonium molecules, twelve water molecules, one V5NH4O14 cluster, and one V5O14 cluster. In the V5NH4O14 cluster, there are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.30 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.29 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.42 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.14 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.35 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the fourteenth O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the V5O14 cluster, there are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.32 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.27 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.40 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.38 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the second O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four 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 1.97–2.20 Å. In the second 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 third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.86–2.17 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 1.88–2.22 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 1.92–2.23 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 1.88–2.22 Å. In the seventh 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 1.95–2.30 Å. In the eighth 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 ninth 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 1.95–2.30 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.86–2.17 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the twelfth 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 1.96–2.21 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ 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 1.89–2.00 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.00 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two 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 1.85–2.03 Å. In the fourth V4+ site, V4+ 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 1.86–2.01 Å. In the fifth V4+ site, V4+ 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 1.86–2.02 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two 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 1.85–2.03 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, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 39–44°. 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 PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 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 corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of P–O bond distances ranging from 1.51–1.58 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 corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–31°. 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 PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of P–O bond distances ranging from 1.48–1.63 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 PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 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 PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.51–1.62 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 corners with four LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.51–1.58 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 26–31°. 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 PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. 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 corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 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 trigonal planar geometry to one Li1+, one V4+, 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 V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, 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 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eight

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg9Al8(SiO4)12 by Materials Project

Ca3Mg9Al8(SiO4)12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.43 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.44 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.40 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.23–2.40 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.43 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.42 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Si–O bond lengths are 1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. All Si–O bond lengths are 1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. All Si–O bond lengths are 1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAg2(B5O8)3 by Materials Project

CsAg2(B5O8)3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.58 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.87 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.44 Å. There are sixteen inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.49 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the sixth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. In the fourteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the sixteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd7Ti8O26 by Materials Project

Gd7Ti8O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share an edgeedge with one GdO7 hexagonal pyramid, edges with three TiO6 octahedra, and edges with three TiO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.16–2.71 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.60 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with two TiO5 trigonal bipyramids, an edgeedge with one GdO8 hexagonal bipyramid, edges with three TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.19–2.65 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.21–2.80 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.25–2.88 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.16–2.79 Å. In the seventh Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.14–2.74 Å. There are eight inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three TiO5 trigonal bipyramids, and an edgeedge with one GdO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one GdO7 hexagonal pyramid, corners with three TiO6 octahedra, corners with two TiO5 trigonal bipyramids, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Ti–O bond distances ranging from 1.89–2.02 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with two TiO5 trigonal bipyramids, and an edgeedge with one GdO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of Ti–O bond distances ranging from 1.81–2.01 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three TiO5 trigonal bipyramids, and an edgeedge with one GdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with five TiO6 octahedra and an edgeedge with one GdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 31–62°. There are a spread of Ti–O bond distances ranging from 1.83–1.99 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five TiO5 trigonal bipyramids, an edgeedge with one GdO8 hexagonal bipyramid, and edges with two equivalent GdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one GdO7 hexagonal pyramid, corners with three TiO6 octahedra, and corners with two TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Ti–O bond distances ranging from 1.88–2.00 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three TiO5 trigonal bipyramids, and an edgeedge with one GdO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.30 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two Ti+3.88+ atoms. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with four OGd4 tetrahedra and edges with two OGd2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded to two Gd3+ and two Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OGd2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded to two Gd3+ and two Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OGd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Gd3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the sixteenth O2- site, O2- is bonded to two Gd3+ and two Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OGd2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two Ti+3.88+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two Ti+3.88+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the twenty-second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with five OGd4 tetrahedra and an edgeedge with one OGd2Ti2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Gd3+ and two Ti+3.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two Ti+3.88+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CuB8H17O23 by Materials Project

Na3CuB8H13O21(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four water molecules and one Na3CuB8H13O21 framework. In the Na3CuB8H13O21 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.57 Å. There are a spread of Na–O bond distances ranging from 2.40–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Cu–O bond length. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te(S2O7)2 by Materials Project

Te(S2O7)2 is gamma plutonium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Te(S2O7)2 clusters. In one of the Te(S2O7)2 clusters, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.99–2.13 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.61 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.71 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.69 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.62 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Te4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Te4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In one of the Te(S2O7)2 clusters, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 2.00–2.11 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.61 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.70 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.70 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.61 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Te4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Te4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Te4+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Te4+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11(RuO3)8 by Materials Project

Li11(RuO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four RuO6 octahedra, edges with four LiO6 octahedra, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.06–2.44 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.06–2.43 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four LiO6 octahedra, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. There are eight inequivalent Ru+4.62+ sites. In the first Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with three RuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Ru–O bond distances ranging from 1.97–2.06 Å. In the second Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with three RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ru–O bond distances ranging from 1.97–2.04 Å. In the third Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five LiO6 octahedra, edges with three RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ru–O bond distances ranging from 1.96–2.05 Å. In the fourth Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with three RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Ru–O bond distances ranging from 1.97–2.05 Å. In the fifth Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with three RuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ru–O bond distances ranging from 1.95–2.05 Å. In the sixth Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five LiO6 octahedra, edges with three RuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ru–O bond distances ranging from 1.93–2.05 Å. In the seventh Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five LiO6 octahedra, edges with three RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Ru–O bond distances ranging from 1.95–2.05 Å. In the eighth Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five LiO6 octahedra, edges with three RuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Ru–O bond distances ranging from 1.94–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+4.62+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+4.62+ atoms. In the third O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the seventh O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the ninth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the tenth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the eleventh O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twelfth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+4.62+ atoms. In the fifteenth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+4.62+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+4.62+ atoms. In the eighteenth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the nineteenth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twentieth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+4.62+ atoms. In the twenty-second O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twenty-third O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twenty-fourth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids.

36 MATERIALS SCIENCE↗