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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y2Sn2O7 by Materials Project

Y2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.52 Å) Y–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sn–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with sixteen OY4 tetrahedra and edges with six equivalent OY2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSnO3 by Materials Project

YSnO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent SnO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.36 Å. Sn3+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent SnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are three shorter (2.14 Å) and two longer (2.20 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sn3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Sn3+ atom to form a mixture of edge and corner-sharing OY3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSnO3 by Materials Project

YSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Y–O bond lengths are 2.93 Å. Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(SnO2)2 by Materials Project

Y(SnO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are one shorter (2.09 Å) and three longer (2.23 Å) Y–O bond lengths. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six SnO6 octahedra. There are two shorter (2.45 Å) and four longer (2.55 Å) Sn–O bond lengths. In the second Sn+2.50+ site, Sn+2.50+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent SnO6 octahedra. All Sn–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+ and three Sn+2.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Y3+ and three equivalent Sn+2.50+ atoms.

36 MATERIALS SCIENCE↗