Materials Data on Li4Fe2Cu3O10 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1308240· OSTI ID:1308240

Li4Fe2Cu3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one CuO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 1.97–2.51 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.82–2.28 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–O bond distances ranging from 1.85–2.58 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to two Li, one Fe, and three Cu atoms. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent Li, one Fe, and two Cu atoms. In the third O site, O is bonded to three Li and two equivalent Fe atoms to form distorted OLi3Fe2 square pyramids that share corners with six OLi3FeCu square pyramids and edges with five OLi3Fe2 square pyramids. In the fourth O site, O is bonded to three Li, one Fe, and one Cu atom to form a mixture of distorted corner and edge-sharing OLi3FeCu square pyramids. In the fifth O site, O is bonded to two Li, one Fe, and two Cu atoms to form a mixture of distorted corner and edge-sharing OLi2FeCu2 square pyramids.

• 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: 1308240
• Report Number(s): mp-849416
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Fe-Li-O
Li4Fe2Cu3O10
crystal structure