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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaGe2O5 by Materials Project

CaGe2O5 crystallizes in the orthorhombic Pbam 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 2.34–2.57 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent GeO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ge–O bond distances ranging from 1.85–1.90 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent GeO6 octahedra. There is four shorter (1.91 Å) and two longer (1.97 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the second 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 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGe2O5 by Materials Project

CaGe2O5 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.90 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.93 Å. There are four 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 43–57°. 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 GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.85–2.00 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. In the fourth 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 GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.86–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Ge4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ge2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ca2+ and two Ge4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ge2 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗