Materials Data on LiFe2(CO3)4 by Materials Project
LiFe2(CO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. In the second Fe site, Fe is bonded in a pentagonal pyramidal geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the third O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the fourth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Fe and one C atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C 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:
- 1293453
- Report Number(s):
- mp-763371
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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