Materials Data on Li8Ti7Fe9(PO4)24 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1719404· OSTI ID:1719404

Li8Ti7Fe9(PO4)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 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 FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the third 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 FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the fourth 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 FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 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 and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 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 and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the seventh 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 FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the eighth 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 FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. There are seven inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.97 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–1.99 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.07 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.08 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 a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–43°. All P–O bond lengths are 1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–43°. All P–O bond lengths are 1.55 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–40°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–34°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–32°. There is two shorter (1.53 Å) and two 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 a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–43°. All P–O bond lengths are 1.55 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–43°. All P–O bond lengths are 1.55 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–43°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–43°. All P–O bond lengths are 1.55 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–32°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the nineteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the twentieth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the twenty-first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the twenty-second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1719404
• Report Number(s): mp-1177305
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Li-O-P-Ti
Li8Ti7Fe9(PO4)24
crystal structure