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Results for “C-Cr-Li-O”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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12 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Cr(CO3)3 by Materials Project

Li3Cr(CO3)3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.99–2.60 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 2.00–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are three shorter (1.95 Å) and one longer (2.40 Å) Li–O bond lengths. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.93–2.13 Å. There are two 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 1.26–1.33 Å. In the second 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 1.27–1.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Cr3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one C4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Cr3+, and one C4+ atom to form a mixture of distorted edge and corner-sharing OLi2CrC tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr(CO3)2 by Materials Project

LiCr(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.21 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cr–O bond lengths are 2.03 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Cr3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3(CO3)6 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 Li2Cr(CO3)2 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 Li4Cr3(CO3)6 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 Li5Cr(CO3)4 by Materials Project

Li5Cr(CO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.61 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 2.03–2.49 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.69 Å. Cr3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.01–2.28 Å. There are four 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 1.27–1.34 Å. In the second 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 1.27–1.33 Å. In the third 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 1.28–1.30 Å. 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 1.28–1.34 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Cr3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Cr3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr(CO3)2 by Materials Project

Li2Cr(CO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.60 Å. Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.07–2.37 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Cr2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr(CO3)2 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 Li2Cr(CO3)2 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 Li2Cr(CO3)3 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 LiCrCO4 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 LiCr2(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↗