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DOE OSTI2020

Materials Data on SrCu3(SnO3)4 by Materials Project

SrCu3(SnO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share faces with eight equivalent SnO6 octahedra. All Sr–O bond lengths are 2.76 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Sn–O bond lengths are 2.10 Å. O2- is bonded in a 4-coordinate geometry to one Sr2+, one Cu2+, and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu3(SnO3)4 by Materials Project

CaCu3(SnO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent SnO6 octahedra. All Ca–O bond lengths are 2.72 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(SnO3)4 by Materials Project

Cu3(SnO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a trigonal planar geometry to one Cu+2.67+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
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 BaSr2(SnO3)3 by Materials Project

BaSr2(SnO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra and faces with eight SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–3.21 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are one shorter (2.59 Å) and four longer (2.66 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.94 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are three shorter (2.09 Å) and three longer (2.10 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–24°. There are a spread of Sn–O bond distances ranging from 2.08–2.10 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are four shorter (2.09 Å) and two longer (2.10 Å) Sn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and two Sn4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and two equivalent Sn4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and two Sn4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and two Sn4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sr2+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sr2+, and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr(SnO3)5 by Materials Project

Ba4Sr(SnO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight SnO6 octahedra. There are nine shorter (2.95 Å) and three longer (2.96 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are nine shorter (2.95 Å) and three longer (2.97 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are six shorter (2.93 Å) and six longer (2.95 Å) Sr–O bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.08 Å) and three longer (2.09 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.09 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Sn–O bond lengths are 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(SnO3)4 by Materials Project

Li7(SnO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four SnO6 octahedra, edges with four SnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four SnO6 octahedra, edges with four SnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.10–2.37 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.20–2.25 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four SnO6 octahedra, edges with four SnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are four shorter (2.09 Å) and two longer (2.13 Å) Sn–O bond lengths. In the third Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. In the fourth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Li and two Sn atoms to form OLi4Sn2 octahedra that share corners with three OLi4Sn2 octahedra, corners with three OLi3Sn2 square pyramids, edges with nine OLi4Sn2 octahedra, and edges with three OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the second O site, O is bonded to three Li and two Sn atoms to form OLi3Sn2 square pyramids that share corners with three OLi4Sn2 octahedra, corners with six OLi3Sn2 square pyramids, edges with three OLi4Sn2 octahedra, and edges with five OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 6–14°. In the third O site, O is bonded to four Li and two Sn atoms to form OLi4Sn2 octahedra that share corners with three OLi4Sn2 octahedra, corners with three OLi3Sn2 square pyramids, edges with nine OLi4Sn2 octahedra, and edges with three OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O site, O is bonded to three Li and two Sn atoms to form OLi3Sn2 square pyramids that share corners with three OLi4Sn2 octahedra, corners with six OLi3Sn2 square pyramids, edges with three OLi4Sn2 octahedra, and edges with five OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 5–14°. In the fifth O site, O is bonded to four Li and two Sn atoms to form OLi4Sn2 octahedra that share corners with three OLi4Sn2 octahedra, corners with three OLi3Sn2 square pyramids, edges with nine OLi4Sn2 octahedra, and edges with three OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O site, O is bonded to three Li and two Sn atoms to form OLi3Sn2 square pyramids that share corners with three OLi4Sn2 octahedra, corners with six OLi3Sn2 square pyramids, edges with three OLi4Sn2 octahedra, and edges with five OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr(SnO3)2 by Materials Project

BaSr(SnO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. There are four shorter (2.93 Å) and eight longer (2.97 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. There are eight shorter (2.89 Å) and four longer (2.93 Å) Sr–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sn–O bond distances ranging from 2.05–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3(SnO3)4 by Materials Project

BaSr3(SnO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra and faces with eight SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.25 Å. 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 2.64–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.25 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.20 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–21°. 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 SnO6 octahedra that share corners with six SnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Sr2+, and two Sn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Sr2+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and two Sn4+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OBa2Sr2Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OBa2Sr2Sn2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh O2- site, O2- is bonded to four Sr2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four 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↗
DOE OSTI2020

Materials Data on Ba3Sr(SnO3)4 by Materials Project

Ba3Sr(SnO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are eight shorter (2.95 Å) and four longer (2.96 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are ten shorter (2.95 Å) and two longer (2.97 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are ten shorter (2.93 Å) and two longer (2.95 Å) Sr–O bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.09 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.08 Å) and four longer (2.09 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.08 Å) and two longer (2.09 Å) Sn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr(SnO3)5 by Materials Project

Ba4Sr(SnO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–2.97 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight SnO6 octahedra. All Ba–O bond lengths are 2.95 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. There are eight shorter (2.93 Å) and four longer (2.95 Å) Sr–O bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sn–O bond distances ranging from 2.07–2.10 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.09 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Mg3Tl2(SnO3)4 by Materials Project

(BaMgTlSnO4)2Mg(SnO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaMgTlSnO4 sheets oriented in the (0, 0, 1) direction and two Mg(SnO2)2 sheets oriented in the (0, 0, 1) direction. In each BaMgTlSnO4 sheet, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.34 Å) and four longer (3.05 Å) Ba–O bond lengths. Mg2+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.20 Å. Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one SnO5 trigonal bipyramid, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Tl–O bond distances ranging from 2.34–3.35 Å. Sn3+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent SnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.00 Å) and four longer (2.17 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Sn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sn2 trigonal pyramids. In the second O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 6°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Tl1+, and one Sn3+ atom. In each Mg(SnO2)2 sheet, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.58 Å. Sn3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.07 Å. O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Tl2Zn3(SnO3)4 by Materials Project

(BaTlSnO4)2Zn(ZnSnO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaTlSnO4 sheets oriented in the (0, 0, 1) direction; four ZnSnO2 sheets oriented in the (0, 0, 1) direction; and two zinc molecules. In each BaTlSnO4 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.13 Å. Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.02–2.79 Å. Sn3+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sn3+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Tl1+ atom. In each ZnSnO2 sheet, Zn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.04 Å. Sn3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.26 Å. O2- is bonded in a distorted see-saw-like geometry to two equivalent Zn2+ and two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrZn(SnO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCu3(SnO3)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReTc(SnO3)2 by Materials Project

Sn2TcReO6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent SnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.97 Å. Tc3- is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 2.03 Å. Sn4+ is bonded to twelve equivalent O2- atoms to form SnO12 cuboctahedra that share corners with twelve equivalent SnO12 cuboctahedra, faces with six equivalent SnO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent TcO6 octahedra. All Sn–O bond lengths are 2.83 Å. O2- is bonded in a linear geometry to one Re7+, one Tc3-, and four equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on SNO3 by Materials Project

NSO3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight NSO3 clusters. N is bonded in a single-bond geometry to one S atom. The N–S bond length is 1.67 Å. S is bonded in a tetrahedral geometry to one N and three O atoms. All S–O bond lengths are 1.47 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗