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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Cr2(GeO4)3 by Materials Project

Li3Cr2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.45 Å) Li–O bond lengths. Cr+4.50+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Cr–O bond lengths are 1.93 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.77 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr+4.50+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr(GeO3)2 by Materials Project

LiCrGe2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.44 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.10 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Ge tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr(GeO3)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↗