Materials Data on KLi2FeO3 by Materials Project
KLi2FeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.05 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.06 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.02 Å) and two longer (2.03 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.96 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.96 Å) Fe–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two K1+, two Li1+, and two Fe3+ atoms to form edge-sharing OK2Li2Fe2 octahedra. In the second O2- site, O2- is bonded to two K1+, two Li1+, and two Fe3+ atoms to form edge-sharing OK2Li2Fe2 octahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two Li1+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two Li1+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two Li1+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two Li1+, and one Fe3+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1301259
- Report Number(s):
- mp-772421
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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