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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CdGeO3 by Materials Project

CdGeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.69 Å. Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There is two shorter (1.93 Å) and four longer (1.96 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Cd2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Ge4+ atoms to form distorted corner-sharing OCd2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGeO3 by Materials Project

CdGeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with eight equivalent GeO4 tetrahedra and edges with three equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.59 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with five CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.39 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with seven CdO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–70°. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2GeO4 by Materials Project

Cd2GeO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with eight CdO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent CdO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Cd–O bond distances ranging from 2.29–2.47 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with four CdO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Cd–O bond distances ranging from 2.33–2.40 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six CdO6 octahedra and edges with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cd2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cd2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGeO3 by Materials Project

CdGeO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.08–2.46 Å. Ge4+ is bonded to five O2- atoms to form distorted edge-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.72–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing OCd2Ge2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing OCd2Ge2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGe2O5 by Materials Project

CdGe2O5 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.95 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.87 Å) and four longer (1.96 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ge–O bond distances ranging from 1.87–1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGeO3 by Materials Project

CdGeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.23 Å) and three longer (2.52 Å) Cd–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form edge-sharing GeO6 octahedra. There is three shorter (1.92 Å) and three longer (1.97 Å) Ge–O bond length. O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGeO3 by Materials Project

CdGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cd2+ is bonded to twelve equivalent O2- atoms to form CdO12 cuboctahedra that share corners with twelve equivalent CdO12 cuboctahedra, faces with six equivalent CdO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Cd–O bond lengths are 2.67 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to four equivalent Cd2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2(GeO3)3 by Materials Project

Cd2(GeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.40 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with five GeO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one GeO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.45 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra, corners with two equivalent CdO6 octahedra, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.86–1.95 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, corners with three equivalent CdO6 octahedra, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There is one shorter (1.77 Å) and three longer (1.79 Å) Ge–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Cd and two Ge atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cd and two Ge atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Ge atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Cd and two Ge atoms. In the fifth O site, O is bonded in a water-like geometry to two equivalent Ge atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cd and one Ge atom. In the seventh O site, O is bonded to three Cd and one Ge atom to form distorted edge-sharing OCd3Ge trigonal pyramids. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cd and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one Ge atom.

36 MATERIALS SCIENCE↗