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DOE OSTI2020

Materials Data on CaSnO3 by Materials Project

CaSnO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent SnO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are three shorter (2.31 Å) and three longer (2.49 Å) Ca–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent SnO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (2.09 Å) and three longer (2.15 Å) Sn–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnO3 by Materials Project

CaSnO3 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 2.34–2.85 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are two shorter (2.09 Å) and four longer (2.10 Å) Sn–O bond lengths. 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 Sn4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnO3 by Materials Project

CaSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one tin powder molecule and one CaO3 framework. In the CaO3 framework, Ca2+ is bonded to six equivalent O2- atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.17 Å. O2- is bonded in a linear geometry to two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnO3 by Materials Project

CaSnO3 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 SnO6 octahedra. All Ca–O bond lengths are 2.88 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗