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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaGeO3 by Materials Project

CaGeO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four GeO4 tetrahedra, edges with four CaO6 octahedra, edges with two equivalent CaO7 pentagonal bipyramids, and edges with two GeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.56 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with five GeO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with five GeO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, corners with two GeO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, corners with two GeO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two CaO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, corners with two GeO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted edge-sharing OCa3Ge trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGeO3 by Materials Project

CaGeO3 is Esseneite-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three 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 2.35–2.75 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six GeO4 tetrahedra. There are four shorter (2.31 Å) and two longer (2.32 Å) Ca–O bond lengths. In the third 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 2.38–2.68 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.91–1.99 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Ge–O bond distances ranging from 1.75–1.85 Å. In the third Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. All Ge–O bond lengths are 1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ge–O bond lengths are 1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted OCa3Ge trigonal pyramids that share corners with two equivalent OCa2Ge2 tetrahedra, corners with three equivalent OCa3Ge trigonal pyramids, and an edgeedge with one OCa3Ge trigonal pyramid. 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 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two Ge4+ atoms to form distorted OCa2Ge2 tetrahedra that share corners with three equivalent OCa2Ge2 tetrahedra and corners with two equivalent OCa3Ge trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGeO3 by Materials Project

CaGeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 2.34–2.64 Å. Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is four shorter (1.93 Å) and two longer (1.94 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 Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGeO3 by Materials Project

CaGeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. There are two inequivalent Ge4+ sites. In the first 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 1.72–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.82 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OCa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGeO3 by Materials Project

CaGeO3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six GeO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.85 Å. In the third 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 2.38–2.71 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ge–O bond distances ranging from 1.73–1.84 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted edge-sharing OCa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGeO3 by Materials Project

CaGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Ca–O bond lengths are 2.68 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 CaO12 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 Ca2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗