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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cr(GeO3)2 by Materials Project

Cr(GeO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr4+ 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 1.85–2.08 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 41–60°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr4+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(GeO3)2 by Materials Project

Cr(GeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with three equivalent GeO4 tetrahedra, corners with two equivalent GeO5 trigonal bipyramids, edges with two equivalent CrO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.82–2.10 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, 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 35–60°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share corners with two equivalent CrO6 octahedra, corners with two equivalent GeO5 trigonal bipyramids, an edgeedge with one CrO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Ge–O bond distances ranging from 1.76–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr4+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr4+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr4+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCr(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↗
DOE OSTI2020

Materials Data on NaCr(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↗
DOE OSTI2020

Materials Data on MgCr(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↗
DOE OSTI2020

Materials Data on ZnCr(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↗
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↗
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 ZnCr(GeO3)2 by Materials Project

CrZn(GeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six GeO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with three equivalent ZnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.06–2.37 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six GeO4 tetrahedra, edges with three equivalent CrO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.36 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four equivalent ZnO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra, corners with three equivalent CrO6 octahedra, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr2+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr2+, one Zn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr2+, one Zn2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+, one Zn2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCr(GeO3)2 by Materials Project

MgCr(GeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GeO4 tetrahedra, edges with three equivalent CrO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.33 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six GeO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with three equivalent MgO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.06–2.39 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four equivalent MgO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Ge–O bond distances ranging from 1.71–1.84 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent CrO6 octahedra, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Cr2+, and one Ge4+ atom to form distorted corner-sharing OMgCr2Ge trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Cr2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+, one Cr2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗