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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaZn(GeO3)2 by Materials Project

CaZnGe2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.72 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.22 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Ge–O bond distances ranging from 1.73–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded to one Ca2+, two equivalent Zn2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCaZn2Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2ZnGe2O7 by Materials Project

Ca2ZnGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.84 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Zn–O bond lengths are 1.96 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa3Ge tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3ZnGe5O14 by Materials Project

Ca3ZnGe5O14 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.91 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent GeO4 tetrahedra. There are four shorter (2.11 Å) and two longer (2.14 Å) Zn–O bond lengths. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–68°. 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 corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. In the third Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (1.87 Å) Ge–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted corner-sharing OCa3Ge tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗