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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.51 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.10 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 is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one Li, 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 a 3-coordinate geometry to one Li, one Fe, and one C atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the tenth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one C atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Fe and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(CO3)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(CO3)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(CO3)3 by Materials Project

LiFe2(CO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.70 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.18–2.67 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.34 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Fe+2.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.50+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.50+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.50+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗