DOI: 10.17188/1308776
title: Materials Data on Li9V6(P8O29)2 by Materials Project

description: 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