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Materials Data on Li7V3P8O29 by Materials Project

Li7V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen 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 2.02–2.23 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are a spread of Li–O bond distances ranging from 1.88–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.22 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.13 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 1.96–2.13 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–72°. There are a spread of Li–O bond distances ranging from 1.88–2.30 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.17–2.56 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.31–2.43 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.03 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.03 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.03 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.08 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.08 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. 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 VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. 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. The corner-sharing octahedra tilt angles range from 35–37°. 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 two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted 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 V+3.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees

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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.27 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 1.95–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 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 1.95–2.14 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 1.91–2.22 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, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.19 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 1.92–2.21 Å. In the eighth 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 67–68°. There are a spread of Li–O bond distances ranging from 1.86–2.27 Å. In the ninth 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 67–71°. There are a spread of Li–O bond distances ranging from 1.90–2.27 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 1.98–2.15 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.18–2.56 Å. In the twelfth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.70 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 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 1.87–2.01 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 an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.01 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 1.86–2.01 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the fifth 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 1.85–2.01 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 and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. 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 two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 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 two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of P–O bond distances ranging from 1.50–1.57 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 33–38°. There are a spread of P–O bond distances ranging from 1.50–1.58 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 octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to 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 distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, 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 distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to 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 eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Mo15O28 by Materials Project

Pr2Mo15O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.98 Å. In the second Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.28–2.60 Å. There are fifteen inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.08–2.16 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 1.98–2.09 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO5 square pyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.98–2.16 Å. In the fourth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Mo–O bond distances ranging from 2.11–2.22 Å. In the fifth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 2.09–2.20 Å. In the sixth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with five MoO5 square pyramids, and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of Mo–O bond distances ranging from 1.98–2.09 Å. In the seventh Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.21 Å. In the eighth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–O bond distances ranging from 1.99–2.17 Å. In the ninth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–O bond distances ranging from 2.00–2.13 Å. In the tenth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.93–2.14 Å. In the eleventh Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with three MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and edges with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mo–O bond distances ranging from 2.13–2.22 Å. In the twelfth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra and corners with six MoO5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mo–O bond distances ranging from 1.79–2.08 Å. In the thirteenth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and edges with two MoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.08 Å) and four longer (2.15 Å) Mo–O bond lengths. In the fourteenth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mo–O bond distances ranging from 1.95–2.24 Å. In the fifteenth Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four MoO5 square pyramids, and edges with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mo–O bond distances ranging from 2.11–2.24 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of distorted corner and edge-sharing OPrMo3 trigonal pyramids. In the second O2- site, O2- is bonded in a water-like geometry to two Mo+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Mo+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of distorted corner and edge-sharing OPrMo3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mo+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two Mo+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Mo+3.33+ atoms. In the eleventh O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of distorted corner and edge-sharing OPrMo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.33+ atoms. In the fifteenth O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of corner and edge-sharing OPrMo3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the twenty-second O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form distorted corner-sharing OPrMo3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a see-saw-like geometry to four Mo+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Pr3+ and two Mo+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and three Mo+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os2C6SeO6 by Materials Project

Os2C6SeO6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os2C6SeO6 clusters. there are eight inequivalent Os1- sites. In the first Os1- site, Os1- is bonded in a distorted square pyramidal geometry to three C+2.67+ and two Se2- atoms. There is one shorter (1.89 Å) and two longer (1.91 Å) Os–C bond length. There are one shorter (2.60 Å) and one longer (2.61 Å) Os–Se bond lengths. In the second Os1- site, Os1- is bonded in a 4-coordinate geometry to three C+2.67+ and one Se2- atom. There is two shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–Se bond length is 2.55 Å. In the third Os1- site, Os1- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one Se2- atom. There is one shorter (1.89 Å) and two longer (1.90 Å) Os–C bond length. The Os–Se bond length is 2.55 Å. In the fourth Os1- site, Os1- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one Se2- atom. There is one shorter (1.88 Å) and two longer (1.90 Å) Os–C bond length. The Os–Se bond length is 2.55 Å. In the fifth Os1- site, Os1- is bonded in a 5-coordinate geometry to three C+2.67+ and two Se2- atoms. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There are one shorter (2.60 Å) and one longer (2.63 Å) Os–Se bond lengths. In the sixth Os1- site, Os1- is bonded in a distorted square pyramidal geometry to three C+2.67+ and two Se2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. There are one shorter (2.59 Å) and one longer (2.61 Å) Os–Se bond lengths. In the seventh Os1- site, Os1- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one Se2- atom. There is two shorter (1.89 Å) and one longer (1.91 Å) Os–C bond length. The Os–Se bond length is 2.54 Å. In the eighth Os1- site, Os1- is bonded in a 5-coordinate geometry to three C+2.67+ and two Se2- atoms. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There are one shorter (2.60 Å) and one longer (2.61 Å) Os–Se bond lengths. There are twenty-four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the seventeenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the nineteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twentieth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-third C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-fourth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Os1- atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Os1- atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Os1- atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Os1- and one O2- atom. The Se–O bond length is 3.45 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3(AsO4)2 by Materials Project

Mg3(AsO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.34 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one AsO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.94–2.04 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.52 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.13–2.53 Å. In the sixth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted edge-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.29 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 tetrahedra that share a cornercorner with one AsO6 octahedra and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 1.92–2.71 Å. In the eighth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 tetrahedra that share an edgeedge with one AsO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.92–2.39 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.17 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.85 Å. In the second As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.91 Å. In the third As5+ site, As5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–2.20 Å. In the fourth As5+ site, As5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–2.36 Å. In the fifth As5+ site, As5+ is bonded to six O2- atoms to form distorted AsO6 octahedra that share a cornercorner with one MgO5 tetrahedra, an edgeedge with one MgO5 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.82–2.25 Å. In the sixth As5+ site, As5+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.74–2.49 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Mg2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and one O2- atom. The O–O bond length is 1.50 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one As5+, and one O2- atom. The O–O bond length is 1.50 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one As5+, and one O2- atom. The O–O bond length is 1.50 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Mg2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one As5+, and one O2- atom. The O–O bond length is 1.50 Å. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one O2- atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one O2- atom. The O–O bond length is 1.50 Å. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mg2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two As5+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one As5+, and one O2- atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mg2+, one As5+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ti(GeO3)3 by Materials Project

K2TiGe3O9 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.31 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.29 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.30 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.31 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.31 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.31 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six GeO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six GeO4 tetrahedra. All Ti–O bond lengths are 1.99 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six GeO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.99 Å) Ti–O bond length. There are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two TiO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two TiO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two TiO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two TiO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the seventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.75 Å) and two longer (1.81 Å) Ge–O bond length. In the eighth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.75 Å) and two longer (1.81 Å) Ge–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Ge4+ atom. The O–Ge bond length is 1.76 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Ge4+ atom. The O–Ge bond length is 1.75 Å. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. The O–Ge bond length is 1.75 Å. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Ge4+ atoms. The O–Ge bond length is 1.78 Å. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. The O–Ge bond length is 1.79 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. The O–Ge bond length is 1.79 Å. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Ge4+ atoms. The O–Ge bond length is 1.78 Å. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Ge4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. The O–Ge bond length is 1.74 Å. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two equivalent Ge4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10V5Fe15(BiO24)2 by Materials Project

(CaO2)2Ca8V5Fe15(BiO22)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two calcium hydrate molecules and one Ca8V5Fe15(BiO22)2 framework. In the Ca8V5Fe15(BiO22)2 framework, there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.39 Å) and one longer (1.48 Å) Ca–O bond length. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one V5+, one Bi3+, and four O2- atoms. The Ca–V bond length is 2.21 Å. The Ca–Bi bond length is 2.20 Å. There are a spread of Ca–O bond distances ranging from 2.19–2.68 Å. In the third Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one V5+, one Fe3+, and four O2- atoms. The Ca–V bond length is 2.23 Å. The Ca–Fe bond length is 2.21 Å. There are a spread of Ca–O bond distances ranging from 2.01–2.43 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one V5+ and four O2- atoms. The Ca–V bond length is 2.24 Å. There are a spread of Ca–O bond distances ranging from 1.81–2.48 Å. There are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 1.10 Å. In the second V5+ site, V5+ is bonded in a distorted octahedral geometry to two equivalent Ca2+ and four O2- atoms. There are two shorter (2.04 Å) and two longer (2.42 Å) V–O bond lengths. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to two equivalent Bi3+ and four O2- atoms. Both V–Bi bond lengths are 2.31 Å. There are two shorter (2.04 Å) and two longer (2.42 Å) V–O bond lengths. In the fourth V5+ site, V5+ is bonded in a 2-coordinate geometry to two equivalent Ca2+ and four O2- atoms. There is two shorter (1.71 Å) and two longer (2.01 Å) V–O bond length. In the fifth V5+ site, V5+ is bonded in a 2-coordinate geometry to two equivalent Ca2+ and four O2- atoms. There is two shorter (1.69 Å) and two longer (2.01 Å) V–O bond length. There are nine inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.49–2.36 Å. In the second Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.64 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.67 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to one Ca2+ and three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.54–2.13 Å. In the fifth Fe3+ site, Fe3+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.47–2.35 Å. In the sixth Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 2.30 Å. In the seventh Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.88 Å) Fe–O bond length. In the eighth Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.17 Å. In the ninth Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 2.29 Å. Bi3+ is bonded in a 6-coordinate geometry to one Ca2+, one V5+, and four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.70 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Fe3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Bi3+, and two O2- atoms. Both O–O bond lengths are 1.85 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V5+, and one O2- atom. The O–O bond length is 1.87 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Fe3+, and two O2- atoms. The O–O bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Fe3+, and one O2- atom. The O–O bond length is 1.61 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V5+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Fe3+, and one O2- atom. The O–O bond length is 1.64 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Ca2+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V5+, and one O2- atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V5+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi2AlSi4(O5F)2 by Materials Project

KLi2AlSi4(O5F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.01 Å. In the second K1+ site, K1+ is bonded to four O2- and two equivalent F1- atoms to form distorted KO4F2 octahedra that share corners with two equivalent SiO5F octahedra and edges with two equivalent SiO5F octahedra. The corner-sharing octahedral tilt angles are 20°. There are two shorter (2.22 Å) and two longer (2.59 Å) K–O bond lengths. Both K–F bond lengths are 2.55 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.59–2.82 Å. The K–F bond length is 2.62 Å. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. The Li–F bond length is 1.94 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 1.87–2.29 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to one O2- and two F1- atoms. The Li–O bond length is 1.85 Å. There is one shorter (1.88 Å) and one longer (2.02 Å) Li–F bond length. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.84 Å) and one longer (1.95 Å) Li–O bond length. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted T-shaped geometry to two O2- and one F1- atom. There is one shorter (1.90 Å) and one longer (1.95 Å) Al–O bond length. The Al–F bond length is 1.72 Å. In the second Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.77 Å) and two longer (1.84 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Al–O bond lengths are 1.71 Å. Both Al–F bond lengths are 2.24 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. In the second Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share a cornercorner with one SiO4F2 octahedra and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Si–O bond distances ranging from 1.70–1.82 Å. In the third Si4+ site, Si4+ is bonded to five O2- atoms to form distorted edge-sharing SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.67–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form distorted SiO4 tetrahedra that share a cornercorner with one SiO4F2 octahedra and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.66–2.01 Å. In the fifth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form distorted corner-sharing SiO3F tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.93 Å. The Si–F bond length is 1.72 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- and two F1- atoms to form SiO4F2 octahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.74–2.02 Å. There is one shorter (1.69 Å) and one longer (1.70 Å) Si–F bond length. In the seventh Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.71 Å. In the eighth Si4+ site, Si4+ is bonded to five O2- and one F1- atom to form distorted SiO5F octahedra that share a cornercorner with one KO4F2 octahedra, an edgeedge with one KO4F2 octahedra, and an edgeedge with one SiO5F octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Si–O bond distances ranging from 1.76–2.03 Å. The Si–F bond length is 1.77 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. In the tenth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.74 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ and one O2- atom. The O–O bond length is 1.50 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Li1+, and two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Al3+, and one O2- atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Li1+, and two equivalent Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Si4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Si4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Si4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8V7ZnBiO28 by Materials Project

Ca8V7ZnBiO28 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.83 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.59 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.76 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.90 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. There are seven inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.72 Å) and two longer (1.75 Å) V–O bond length. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.69–1.77 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.12–2.15 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.82 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, one Zn2+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one V5+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one V5+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, one Zn2+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(RhO2)14 by Materials Project

Ba3(RhO2)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.19 Å. There are fourteen inequivalent Rh+3.57+ sites. In the first Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.98–2.10 Å. In the second Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.96–2.07 Å. In the third Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Rh–O bond distances ranging from 1.99–2.11 Å. In the fourth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Rh–O bond distances ranging from 1.94–2.11 Å. In the fifth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.95–2.10 Å. In the sixth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Rh–O bond distances ranging from 1.95–2.11 Å. In the seventh Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 2.00–2.09 Å. In the eighth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.10 Å. In the ninth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.10 Å. In the tenth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.09 Å. In the eleventh Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.95–2.09 Å. In the twelfth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the thirteenth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.09 Å. In the fourteenth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.96–2.08 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Rh+3.57+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Rh+3.57+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the nineteenth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four 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 1.99–2.19 Å. In the second 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 1.90–2.22 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.21 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 1.99–2.20 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.98 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.01 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of P–O bond distances ranging from 1.46–1.65 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 three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of P–O bond distances ranging from 1.49–1.62 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 three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn10Cr6O32 by Materials Project

Li7Cr6Mn10O32 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six CrO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six CrO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. There are six inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Cr–O bond lengths. In the fourth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. In the fifth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the sixth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are ten inequivalent Mn+2.10+ sites. In the first Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There is two shorter (1.94 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the third Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fourth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fifth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the sixth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the seventh Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the eighth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the ninth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the tenth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two Mn+2.10+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two Mn+2.10+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr tetrahedra that share corners with eight OLiMnCr2 trigonal pyramids, an edgeedge with one OLiMn2Cr tetrahedra, and edges with two OLiMn2Cr trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with seven OLiMnCr2 trigonal pyramids, edges with two OLiMn2Cr tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+2.10+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with seven OLiMnCr2 trigonal pyramids, edges with two OLiMn2Cr tetrahedra, and an edgeedge with one OLiMn2Cr trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+2.10+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMnCr2 trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form distorted OLiMnCr2 trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMn2Cr trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with five OLiMn2Cr tetrahedra and corners with seven OLiMnCr2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form distorted OLiMnCr2 trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMnCr2 trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMnCr2 trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+2.10+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form distorted OLiMnCr2 trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with nine OLiMnCr2 trigonal pyramids, edges with two OLiMn2Cr tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+2.10+ atoms to form distorted OLiMn3 trigonal pyramids

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Co13O28 by Materials Project

Li4Co13O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–O bond distances ranging from 2.09–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. There are thirteen inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Co–O bond distances ranging from 1.79–1.97 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with three LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Co–O bond distances ranging from 1.78–1.94 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Co–O bond distances ranging from 1.83–1.91 Å. In the seventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with two LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with two LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Co–O bond distances ranging from 1.85–1.92 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with two LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the twelfth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the thirteenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Co4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Co4+ atoms to form OLiCo3 trigonal pyramids that share edges with two OLi2Co3 square pyramids and an edgeedge with one OLiCo3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co4+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and three Co4+ atoms to form OLi2Co3 square pyramids that share a cornercorner with one OLi2Co3 square pyramid and edges with two OLiCo3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Co4+ atoms. In the fifteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Co4+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the twentieth O2- site, O2- is bonded to two Li1+ and three Co4+ atoms to form OLi2Co3 square pyramids that share a cornercorner with one OLi2Co3 square pyramid, a cornercorner with one OLiCo3 trigonal pyramid, and an edgeedge with one OLiCo3 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the twenty-second O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Co4+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Co4+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one OLi2Co3 square pyramid, an edgeedge with one OLi2Co3 square pyramid, and an edgeedge with one OLiCo3 trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5La4TiNb7O28 by Materials Project

Li5La4TiNb7O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.35 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two NbO6 octahedra and corners with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.93–2.36 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–O bond distances ranging from 2.05–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with four equivalent LiO5 trigonal bipyramids and edges with two NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.26 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.98 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.74 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.75 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.99 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five NbO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–34°. There are a spread of Ti–O bond distances ranging from 1.77–2.27 Å. There are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Nb–O bond distances ranging from 1.82–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–38°. There are a spread of Nb–O bond distances ranging from 1.82–2.27 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.37 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–38°. There are a spread of Nb–O bond distances ranging from 1.82–2.27 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.37 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with four equivalent TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.24 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two La3+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded to two La3+, one Ti4+, and one Nb5+ atom to form distorted corner-sharing OLa2TiNb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two La3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two La3+, and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two La3+, one Ti4+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Ti4+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two La3+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted corner-sharing OLa2Nb2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe13Si2(SbO14)2 by Materials Project

Fe13Si2(SbO14)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Fe+2.92+ sites. In the first Fe+2.92+ site, Fe+2.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.65–2.46 Å. In the second Fe+2.92+ site, Fe+2.92+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Fe–O bond distances ranging from 1.85–2.26 Å. In the third Fe+2.92+ site, Fe+2.92+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 1.66–2.37 Å. In the fourth Fe+2.92+ site, Fe+2.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.65–2.49 Å. In the fifth Fe+2.92+ site, Fe+2.92+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Fe–O bond distances ranging from 1.85–2.24 Å. In the sixth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO5 trigonal bipyramid, edges with three FeO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.32 Å. In the seventh Fe+2.92+ site, Fe+2.92+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, corners with three SiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Fe–O bond distances ranging from 1.93–2.32 Å. In the eighth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, edges with two SbO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.16–2.25 Å. In the ninth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.16–2.22 Å. In the tenth Fe+2.92+ site, Fe+2.92+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, corners with three SiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Fe–O bond distances ranging from 1.93–2.33 Å. In the eleventh Fe+2.92+ site, Fe+2.92+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Fe–O bond distances ranging from 1.66–2.34 Å. In the twelfth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.14–2.23 Å. In the thirteenth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO5 trigonal bipyramid, edges with three FeO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with seven FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with seven FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three FeO5 trigonal bipyramids and edges with six FeO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three FeO5 trigonal bipyramids and edges with six FeO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.08 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.92+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Fe+2.92+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.92+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Fe+2.92+ and one Si4+ atom to form distorted OFe3Si tetrahedra that share corners with five OFe3Sb tetrahedra and edges with three OFe3Si tetrahedra. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Fe+2.92+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.92+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe+2.92+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe+2.92+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded to three Fe+2.92+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OFe3Si tetrahedra. In the tenth O2- site, O2- is bonded to three Fe+2.92+ and one Sb5+ atom to form OFe3Sb tetrahedra that share corners with five OFe3Sb tetrahedra and edges with two OFe3Si tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.92+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe+2.92+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe+2.92+ and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded to three Fe+2.92+ and one Sb5+ atom to form distorted OFe3Sb tetrahedra that share corners with five OFe3Sb tetrahedra and edges with two OFe3Si tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.92+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.92+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded to three Fe+2.92+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OFe3Sb tetrahedra. In the eighteenth O2- site, O2- is bonded to three Fe+2.92+ and one Sb5+ atom to form a mixture of edge and corner-sharing OFe3Sb tetrahedra. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe+2.92+ and one Sb5+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.92+ and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.92+ and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.92+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.92+ and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Fe+2.92+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.92+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.92+ and one Sb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe+2.92+ atoms. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one Fe+2.92+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.21 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.72 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.25 Å. In the fourth 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 1.94–2.70 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.92 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–1.95 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–1.98 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCO3 by Materials Project

CaCO3 is Calcite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ca–O bond distances ranging from 2.38–2.44 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Ca–O bond distances ranging from 2.32–2.44 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.47 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.46 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 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. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9In(PO4)7 by Materials Project

Sr9In(PO4)7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.14 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.08 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.90 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.88 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.68 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.67 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.13 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are seven 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 InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom.

36 MATERIALS SCIENCE↗