DOI: 10.17188/1308458
title: Materials Data on Li7V16(PO4)24 by Materials Project

description: Li7V16(PO4)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 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 edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are sixteen 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. There are a spread of V–O bond distances ranging from 1.89–2.00 Å. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.00 Å. In the third 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 1.88–2.02 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 1.83–2.01 Å. In the fifth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the sixth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–1.98 Å. In the seventh 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 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.86–2.00 Å. In the eighth 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 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.85–2.01 Å. In the ninth 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 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.86–2.00 Å. In the tenth 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 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.86–2.01 Å. In the eleventh V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.00 Å. In the twelfth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–1.98 Å. In the thirteenth 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 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.85–2.01 Å. In the fourteenth 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 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.85–2.01 Å. In the fifteenth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the sixteenth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.00 Å. There are twenty-four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–42°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–42°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–39°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–39°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–39°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–42°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–39°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–39°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the nineteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twentieth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the twenty-first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twenty-second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twenty-third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twenty-fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigo