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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrGeO3 by Materials Project

SrGeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with two equivalent GeO4 tetrahedra and edges with four GeO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.51–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.79 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 two equivalent GeO4 tetrahedra and edges with two equivalent SrO8 hexagonal bipyramids. There is two shorter (1.73 Å) and two longer (1.83 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO8 hexagonal bipyramid, corners with two GeO4 tetrahedra, and an edgeedge with one SrO8 hexagonal bipyramid. There is two shorter (1.73 Å) and two longer (1.83 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 Sr2+ and one Ge4+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OSr3Ge tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3GeO by Materials Project

Sr3GeO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent O atoms. There are a spread of Sr–Ge bond distances ranging from 3.23–3.61 Å. Both Sr–O bond lengths are 2.58 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent Ge and two equivalent O atoms. There are one shorter (3.20 Å) and one longer (3.42 Å) Sr–Ge bond lengths. Both Sr–O bond lengths are 2.58 Å. Ge is bonded in a 9-coordinate geometry to eight Sr atoms. O is bonded to six Sr atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2GeO4 by Materials Project

Sr2GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.87 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ge4+ atom. In the third O2- site, O2- is bonded to four Sr2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OSr4Ge trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGeO3 by Materials Project

SrGeO3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one SrO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.45–2.82 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.70 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.85 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. 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 corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra, corners with two GeO4 tetrahedra, and an edgeedge with one SrO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.85 Å) Ge–O bond length. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.73 Å) and two longer (1.84 Å) Ge–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OSr3Ge trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OSr3Ge trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGeO3 by Materials Project

SrGeO3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.96 Å. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.81 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGeO3 by Materials Project

SrGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Sr–O bond lengths are 2.73 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 SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗