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DOE OSTI2020

Materials Data on Sr3Ca(SnO3)4 by Materials Project

Sr3Ca(SnO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.50–2.85 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 2.50–2.92 Å. In the third 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 2.50–2.91 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.87 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Sn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one Ca2+, and two equivalent Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Sn4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Sn4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrCa3(SnO3)4 by Materials Project

SrCa3(SnO3)4 crystallizes in the monoclinic Pm 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 2.46–2.87 Å. 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 2.35–2.88 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 2.36–2.81 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 2.35–2.82 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are two shorter (2.09 Å) and four longer (2.10 Å) Sn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, one Ca2+, and two equivalent Sn4+ atoms to form distorted corner-sharing OSrCaSn2 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+, one Ca2+, and two equivalent Sn4+ atoms to form distorted corner-sharing OSrCaSn2 tetrahedra. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Sn4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Sn4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Sn4+ atoms.

36 MATERIALS SCIENCE↗