Materials Data on Li8(FeO2)5 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1295464· OSTI ID:1295464

Li8(FeO2)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. There are five inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–1.96 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the fourth Fe+2.40+ site, Fe+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the fifth Fe+2.40+ site, Fe+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–1.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe+2.40+ atoms. In the third O2- site, O2- is bonded to three Li1+ and two Fe+2.40+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share corners with four OLi3Fe2 trigonal bipyramids and edges with four OLi4Fe2 octahedra. In the fourth O2- site, O2- is bonded to four Li1+ and two Fe+2.40+ atoms to form distorted OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, edges with two equivalent OLi4Fe2 octahedra, and edges with four OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–41°. In the fifth O2- site, O2- is bonded to three Li1+ and two Fe+2.40+ atoms to form OLi3Fe2 trigonal bipyramids that share corners with two OLi4Fe2 octahedra, corners with three OLi3Fe2 trigonal bipyramids, and edges with three OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to four Li1+ and two Fe+2.40+ atoms to form distorted OLi4Fe2 octahedra that share corners with two equivalent OLi4Fe2 octahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, edges with three equivalent OLi4Fe2 octahedra, and edges with three OLi3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. In the seventh O2- site, O2- is bonded to three Li1+ and two Fe+2.40+ atoms to form OLi3Fe2 trigonal bipyramids that share corners with four OLi3Fe2 trigonal bipyramids and edges with four OLi4Fe2 octahedra. In the eighth O2- site, O2- is bonded to three Li1+ and two Fe+2.40+ atoms to form OLi3Fe2 trigonal bipyramids that share corners with two OLi4Fe2 octahedra, corners with three OLi3Fe2 trigonal bipyramids, and edges with three OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the ninth O2- site, O2- is bonded to four Li1+ and two Fe+2.40+ atoms to form distorted OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, edges with two equivalent OLi4Fe2 octahedra, and edges with four OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–47°. In the tenth O2- site, O2- is bonded to four Li1+ and two Fe+2.40+ atoms to form distorted OLi4Fe2 octahedra that share corners with two equivalent OLi4Fe2 octahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, edges with three equivalent OLi4Fe2 octahedra, and edges with three OLi3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°.

• 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: 1295464
• Report Number(s): mp-764936
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Li-O
Li8(FeO2)5
crystal structure