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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li9V6(P8O29)2 by Materials Project

Li9V6(P8O29)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li sites. In the first Li site, Li is bonded to four O 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 1.93–2.20 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.21 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.12 Å. In the fourth Li site, Li is bonded to four O 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 68–70°. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the fifth Li site, Li is bonded to four O 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 1.93–2.20 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.24 Å. In the eighth Li site, Li is bonded to four O 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 1.98–2.35 Å. In the ninth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.23–2.51 Å. There are six inequivalent V sites. In the first V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.96 Å. In the second V site, V is bonded to six O 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 1.79–1.99 Å. In the third V site, V is bonded to six O 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 1.87–2.06 Å. In the fourth V site, V is bonded to six O 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 1.84–2.02 Å. In the fifth V site, V is bonded to six O 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 1.82–1.99 Å. In the sixth V site, V is bonded to six O atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. There are sixteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one 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 38–54°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P site, P is bonded to four O 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 34–39°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixth P site, P is bonded to four O 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 38–54°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the seventh P site, P is bonded to four O 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 35–47°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the eighth P site, P is bonded to four O 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 39–52°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the ninth P site, P is bonded to four O 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 39–44°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the tenth P site, P is bonded to four O 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 38–44°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the eleventh P site, P is bonded to four O 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 39–45°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the fourteenth P site, P is bonded to four O 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 38–47°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fifteenth P site, P is bonded to four O 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 37–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the sixteenth P site, P is bonded to four O 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 38–44°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are fifty-eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two Li and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one P atom. In the thirteenth O site, O is bonded in a linear geometry to one Li and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Li and one P atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Li, one V, and one P atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the twenty-seventh O site, O is bonded in a bent 120 degre

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9V6(P8O29)2 by Materials Project

Li9V6(P8O29)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.24 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.32 Å. In the third Li site, Li is bonded to four O 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 64–68°. There are a spread of Li–O bond distances ranging from 1.86–2.27 Å. In the fourth Li site, Li is bonded to four O 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 1.92–2.22 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.21 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.21 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.27 Å. In the eighth Li site, Li is bonded to four O 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 1.94–2.22 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.30 Å. There are six inequivalent V sites. In the first V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.99 Å. In the second V site, V is bonded to six O 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 1.91–1.99 Å. In the third V site, V is bonded to six O atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.99 Å. In the fourth V site, V is bonded to six O 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 1.83–2.02 Å. In the fifth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.01 Å. In the sixth V site, V is bonded to six O 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 1.82–1.96 Å. There are sixteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share 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 41–44°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P site, P is bonded to four O 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 38–44°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P site, P is bonded to four O 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 28–33°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the sixth P site, P is bonded to four O 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 45°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the tenth P site, P is bonded to four O 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 eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the twelfth P site, P is bonded to four O 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 thirteenth P site, P is bonded to four O 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 25–33°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the sixteenth P site, P is bonded to four O 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 1.51–1.62 Å. There are fifty-eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one P atom. In the thirteenth O site, O is bonded in a linear geometry to one Li and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one P atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Li, one V, and one P atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one P atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the twenty-ninth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the thir

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9V6(P8O29)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗