Materials Data on Li2Cr2FeO6 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1307637· OSTI ID:1307637

Li2Cr2FeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CrO6 octahedra, corners with four FeO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CrO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.15–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. There are three inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Cr–O bond distances ranging from 1.97–2.03 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cr–O bond distances ranging from 1.97–2.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two Cr+3.50+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi2Cr2Fe square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, two Cr+3.50+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi2Cr2Fe square pyramids. In the third O2- site, O2- is bonded to two Li1+, two Cr+3.50+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi2Cr2Fe square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Cr+3.50+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi2CrFe2 square pyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Cr+3.50+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi2CrFe2 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Cr+3.50+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+, one Cr+3.50+, and two equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLi2CrFe2 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Cr+3.50+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Cr+3.50+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 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: 1307637
• Report Number(s): mp-782636
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Fe-Li-O
Li2Cr2FeO6
crystal structure