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DOE OSTI2020

Materials Data on BaSr7Co4(CuO6)4 by Materials Project

BaSr7Co4(CuO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are three shorter (2.81 Å) and nine longer (2.82 Å) Ba–O bond lengths. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.76 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.91–1.99 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.90 Å) and three longer (1.92 Å) Co–O bond length. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is three shorter (1.95 Å) and three longer (1.96 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.94–1.99 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OBaSr3CoCu octahedra, edges with four equivalent OBaSr3CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form a mixture of distorted edge, corner, and face-sharing OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the third O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four equivalent OBaSr3CoCu octahedra, and faces with four OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded to four Sr and two Cu atoms to form a mixture of distorted corner and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the sixth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5CaCu4(BiO2)4 by Materials Project

Sr5CaCu4(BiO2)4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to three Bi and four O atoms. There are one shorter (3.61 Å) and two longer (3.96 Å) Sr–Bi bond lengths. There are two shorter (2.47 Å) and two longer (2.50 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a 4-coordinate geometry to three Bi and four O atoms. There are one shorter (3.57 Å) and two longer (3.97 Å) Sr–Bi bond lengths. There are two shorter (2.50 Å) and two longer (2.53 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.63 Å) and four longer (2.67 Å) Sr–O bond lengths. Ca is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.58 Å) and four longer (2.64 Å) Ca–O bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.01 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Cu–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three Sr and three Bi atoms. There are one shorter (3.15 Å) and two longer (3.36 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 1-coordinate geometry to three Sr and three Bi atoms. The Bi–Bi bond length is 3.11 Å. There are two inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two Cu atoms to form a mixture of edge, corner, and face-sharing OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O site, O is bonded to three Sr, one Ca, and two Cu atoms to form a mixture of edge, corner, and face-sharing OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Mn8O29 by Materials Project

Sr16Mn8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO6 pentagonal pyramid, a faceface with one SrO6 octahedra, and a faceface with one MnO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.49–3.03 Å. In the second 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 2.41–2.97 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 2.42–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.27–2.76 Å. In the fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO7 pentagonal bipyramid, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.43–3.10 Å. In the sixth Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.64 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–3.12 Å. In the eighth 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 2.46–2.95 Å. In the ninth 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 2.35–2.95 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.68 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two MnO5 trigonal bipyramids, an edgeedge with one MnO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–40°. There are a spread of Sr–O bond distances ranging from 2.40–2.61 Å. In the twelfth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, an edgeedge with one SrO7 pentagonal bipyramid, an edgeedge with one SrO6 pentagonal pyramid, and edges with three MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–40°. There are a spread of Sr–O bond distances ranging from 2.37–2.73 Å. In the thirteenth 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 2.38–2.82 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.92 Å. In the fifteenth 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 2.48–2.95 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.85 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SrO7 pentagonal bipyramid, a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SrO6 octahedra, an edgeedge with one MnO5 trigonal bipyramid, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mn–O bond distances ranging from 1.89–2.41 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.16 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 trigonal bipyramids, an edgeedge with one SrO6 octahedra, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.78–1.86 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SrO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one SrO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 87°. There are a spread of Mn–O bond distances ranging from 1.91–2.42 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO7 pentagonal bipyramid, a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and edges with two SrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.65 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted edge-sharing OSr5Mn pentagonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the third O2- site, O2- is bonded to four Sr2+ and one Mn+3.25+ atom to form distorted OSr4Mn square pyramids that share a cornercorner with one OSr2Mn2 tetrahedra and corners with two OSr5 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+3.25+ atom. In the ninth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 trigonal bipyramids that share a cornercorner with one OSr4Mn square pyramid, a cornercorner with one OSr2Mn2 tetrahedra, and an edgeedge with one OSr5 trigonal bipyramid. In the tenth O2- site, O2- is bonded to two Sr2+ and two Mn+3.25+ atoms to form distorted corner-sharing OSr2Mn2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Mn+3.25+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted square co-planar geometry to three Sr2+ and one Mn+3.25+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+3.25+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to six Sr2+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+3.25+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+3.25+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and three Mn+3.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the twenty-fourth O2- site, O2- is bonded to two Sr2+ and two Mn+3.25+ atoms to form distorted OSr2Mn2 tetrahedra that share a cornercorner with one OSr4Mn square pyramid and a cornercorner with one OSr5 trigonal bipyramid. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and three Mn+3.25+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Sr2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.25+ atom. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.25+ atom. In the twenty-ninth O2- site, O2- is bonded to five Sr2+ atoms to form OSr5 trigonal bipyramids that share a cornercorner with one OSr4Mn square pyramid, corners with two OSr2Mn2 tetrahedra, an edgeedge with one OSr5Mn pentagonal pyramid, and an edgeedge with one OSr5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Al5Pd4 by Materials Project

Sr2Pd4Al5 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 4-coordinate geometry to six Pd and eight Al atoms. There are a spread of Sr–Pd bond distances ranging from 3.14–3.49 Å. There are a spread of Sr–Al bond distances ranging from 3.45–3.65 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to seven Pd atoms. There are a spread of Sr–Pd bond distances ranging from 3.01–3.43 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Sr and six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.48–2.69 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Sr and six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.57–2.71 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to four Sr, two equivalent Pd, and four Al atoms. Both Pd–Pd bond lengths are 2.82 Å. There are a spread of Pd–Al bond distances ranging from 2.47–2.88 Å. In the fourth Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Sr and six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.66 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to one Sr and five Pd atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the third Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sr and four Pd atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sr and five Pd atoms. In the fifth Al site, Al is bonded in a 4-coordinate geometry to two equivalent Sr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaSn16 by Materials Project

Sr3CaSn16 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to thirteen Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.47–3.66 Å. In the second Sr site, Sr is bonded in a 11-coordinate geometry to thirteen Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.47–3.68 Å. Ca is bonded in a 11-coordinate geometry to thirteen Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.44–3.63 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Sr and eight Sn atoms. There are four shorter (3.35 Å) and four longer (3.36 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Sr, one Ca, and eight Sn atoms. There are four shorter (3.34 Å) and four longer (3.37 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 3-coordinate geometry to two Sr, one Ca, and eight Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.34–3.36 Å. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Sr, one Ca, and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.44 Å. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Sr and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.96–3.44 Å. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to one Sr, two equivalent Ca, and six Sn atoms. There are one shorter (2.98 Å) and one longer (3.38 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to three Sr and six Sn atoms. The Sn–Sn bond length is 3.42 Å. In the eighth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Sr, two equivalent Ca, and six Sn atoms. In the ninth Sn site, Sn is bonded in a 4-coordinate geometry to four Sr and six Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrPb6 by Materials Project

BaSrPb6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with six equivalent BaPb12 cuboctahedra, corners with six SrPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with three equivalent SrPb12 cuboctahedra. There are nine shorter (3.64 Å) and three longer (3.65 Å) Ba–Pb bond lengths. In the second Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with three equivalent SrPb12 cuboctahedra, corners with nine BaPb12 cuboctahedra, and faces with six SrPb12 cuboctahedra. There are a spread of Ba–Pb bond distances ranging from 3.63–3.65 Å. In the third Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with nine BaPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with four SrPb12 cuboctahedra. There are a spread of Ba–Pb bond distances ranging from 3.63–3.67 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, a faceface with one SrPb12 cuboctahedra, and faces with six BaPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.65 Å) Sr–Pb bond lengths. In the second Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with four SrPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.65 Å) Sr–Pb bond lengths. In the third Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, faces with three equivalent SrPb12 cuboctahedra, and faces with four BaPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.64 Å) Sr–Pb bond lengths. There are six inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted square co-planar geometry to three Ba and one Sr atom. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to two Ba and two equivalent Sr atoms. In the third Pb site, Pb is bonded in a distorted square co-planar geometry to one Ba and three Sr atoms. In the fourth Pb site, Pb is bonded in a distorted square co-planar geometry to one Ba and three Sr atoms. In the fifth Pb site, Pb is bonded in a 4-coordinate geometry to three Ba and one Sr atom. In the sixth Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Ba and two Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4LaFe2(CoO5)3 by Materials Project

Sr4LaFe2(CoO5)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.77 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.79–2.11 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.81–2.06 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Co atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one La, one Fe, and one Co atom. In the third O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fifth O site, O is bonded to three Sr, one La, one Fe, and one Co atom to form distorted OSr3LaFeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with two OSr3LaFeCo octahedra, and faces with four OSr3LaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O site, O is bonded in a 6-coordinate geometry to three Sr, one La, and two Co atoms. In the seventh O site, O is bonded to three Sr, one La, one Fe, and one Co atom to form distorted OSr3LaFeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with four OSr2La2Co2 octahedra, and faces with two OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to two equivalent Sr, two equivalent La, and two equivalent Co atoms to form distorted OSr2La2Co2 octahedra that share corners with ten OSr4Fe2 octahedra, edges with four equivalent OSr3LaFeCo octahedra, and faces with two equivalent OSr3LaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with four OSr3LaFeCo octahedra, and faces with three OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Fe4MoO15 by Materials Project

Sr5MoFe4O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.87 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.88 Å. Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.93 Å) and four longer (1.94 Å) Mo–O bond length. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the third O site, O is bonded to four Sr, one Mo, and one Fe atom to form a mixture of distorted corner, edge, and face-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the fifth O site, O is bonded to four Sr, one Mo, and one Fe atom to form a mixture of distorted corner, edge, and face-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Cu(WO6)3 by Materials Project

Sr8CuW3O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.45–2.68 Å. In the second 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 2.53–2.65 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 2.47–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three SrO6 octahedra and edges with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 73–75°. There are a spread of Sr–O bond distances ranging from 2.51–2.59 Å. In the fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three SrO6 octahedra and edges with three WO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Sr–O bond distances ranging from 2.51–2.59 Å. In the sixth 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 2.46–2.76 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.27 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.19 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.00 Å. In the tenth 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 2.50–2.67 Å. In the eleventh 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 2.43–2.70 Å. In the twelfth 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 2.51–2.69 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of Sr–O bond distances ranging from 2.40–2.53 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six WO6 octahedra and corners with two equivalent SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Sr–O bond distances ranging from 2.41–2.52 Å. In the fifteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six WO6 octahedra and a cornercorner with one SrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Sr–O bond distances ranging from 2.40–2.52 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six WO6 octahedra and corners with three SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Sr–O bond distances ranging from 2.41–2.51 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five SrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of W–O bond distances ranging from 1.90–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three SrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of W–O bond distances ranging from 1.89–2.07 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four SrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of W–O bond distances ranging from 1.90–2.07 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five SrO6 octahedra and an edgeedge with one SrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of W–O bond distances ranging from 1.94–1.98 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four SrO6 octahedra and edges with two equivalent SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of W–O bond distances ranging from 1.92–1.99 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three SrO6 octahedra and edges with three SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.77 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W6+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded to three Sr2+ and one W6+ atom to form distorted corner-sharing OSr3W trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one W6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W6+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W6+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded to three Sr2+ and one W6+ atom to form distorted corner-sharing OSr3W trigonal pyramids. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the twentieth O2- site, O2- is bonded to three Sr2+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OSr3W tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the twenty-second O2- site, O2- is bonded to three Sr2+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OSr3W tetrahedra. In the twenty-third O2- site, O2- is bonded to three Sr2+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OSr3W tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the twenty-sixth O2- site, O2- is bonded to three Sr2+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OSr3W tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+, one W6+, and one Cu2+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Bi2O by Materials Project

Sr4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted single-bond geometry to five Bi and one O atom. There are one shorter (3.49 Å) and four longer (3.60 Å) Sr–Bi bond lengths. The Sr–O bond length is 2.77 Å. In the second Sr site, Sr is bonded to five Bi and one O atom to form a mixture of distorted corner and edge-sharing SrBi5O octahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (3.37 Å) and four longer (3.61 Å) Sr–Bi bond lengths. The Sr–O bond length is 3.19 Å. In the third Sr site, Sr is bonded in a linear geometry to four Bi and two equivalent O atoms. There are two shorter (3.52 Å) and two longer (3.54 Å) Sr–Bi bond lengths. Both Sr–O bond lengths are 2.53 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Sr atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Sr atoms. O is bonded to six Sr atoms to form distorted corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Mg3Al5 by Materials Project

Sr4Mg3Al5 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to four Sr, three equivalent Mg, and nine Al atoms. There are one shorter (3.55 Å) and three longer (3.68 Å) Sr–Sr bond lengths. All Sr–Mg bond lengths are 3.66 Å. There are six shorter (3.51 Å) and three longer (3.52 Å) Sr–Al bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr, six equivalent Mg, and six Al atoms. All Sr–Mg bond lengths are 3.65 Å. There are three shorter (3.41 Å) and three longer (3.57 Å) Sr–Al bond lengths. Mg is bonded to six Sr, four equivalent Mg, and two equivalent Al atoms to form MgSr6Mg4Al2 cuboctahedra that share corners with four equivalent MgSr6Mg4Al2 cuboctahedra, corners with fourteen AlSr6Al6 cuboctahedra, edges with two equivalent MgSr6Mg4Al2 cuboctahedra, edges with four equivalent AlSr6Al6 cuboctahedra, faces with eight equivalent MgSr6Mg4Al2 cuboctahedra, and faces with ten AlSr6Mg3Al3 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. Both Mg–Al bond lengths are 3.29 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sr, three equivalent Mg, and three equivalent Al atoms to form AlSr6Mg3Al3 cuboctahedra that share corners with six equivalent MgSr6Mg4Al2 cuboctahedra, corners with nine AlSr6Mg3Al3 cuboctahedra, edges with six equivalent AlSr6Mg3Al3 cuboctahedra, faces with nine equivalent MgSr6Mg4Al2 cuboctahedra, and faces with ten AlSr6Mg3Al3 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the second Al site, Al is bonded to six Sr and six Al atoms to form distorted AlSr6Al6 cuboctahedra that share corners with eight AlSr6Al6 cuboctahedra, corners with ten equivalent MgSr6Mg4Al2 cuboctahedra, edges with two equivalent AlSr6Al6 cuboctahedra, edges with four equivalent MgSr6Mg4Al2 cuboctahedra, faces with four equivalent MgSr6Mg4Al2 cuboctahedra, and faces with fourteen AlSr6Mg3Al3 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.05 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Geographic source attribution of honey by strontium isotope analyses: Latvia and India measurements compared to model predictions in a feasibility study

Strontium isotope ratios ( 87 Sr/ 86 Sr) can be used to determine the geographic origin of agricultural products. Here, in this study, we measured the 87 Sr/ 86 Sr of honey samples from Richland, WA, USA, Latvia, and India, and compared the results to published 87 Sr/ 86 Sr from surrounding areas and values predicted based upon a random forest isoscape model (Bataille et al., 2020). While the 87 Sr/ 86 Sr of the honey samples compared well with previously published data, the model did not accurately predict the 87 Sr/ 86 Sr of the honey samples, demonstrating that further refinement of the model would be beneficial. Because Sr cycling in terrestrial ecosystems is complex, the 87 Sr/ 86 Sr of honey is likely to reflect several sources (e.g., nectar, surface water, dust) and may change over time. In order to accurately predict the 87 Sr/ 86 Sr of honey, models must consider local geology, ecology, and bee behavior. Additional research examining how Sr is incorporated into honey is needed to inform models.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Materials Data on Sr5Sb3 by Materials Project

Sr5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to four Sb atoms to form distorted SrSb4 trigonal pyramids that share corners with six SrSb5 square pyramids, corners with six equivalent SrSb4 trigonal pyramids, edges with three SrSb5 square pyramids, and an edgeedge with one SrSb4 trigonal pyramid. There are a spread of Sr–Sb bond distances ranging from 3.22–3.51 Å. In the second Sr site, Sr is bonded to five Sb atoms to form distorted SrSb5 square pyramids that share corners with eight SrSb5 square pyramids, corners with four equivalent SrSb4 trigonal pyramids, an edgeedge with one SrSb5 square pyramid, edges with four equivalent SrSb4 trigonal pyramids, and a faceface with one SrSb5 square pyramid. There are a spread of Sr–Sb bond distances ranging from 3.35–3.57 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Sr–Sb bond distances ranging from 3.27–3.65 Å. In the fourth Sr site, Sr is bonded to five Sb atoms to form distorted SrSb5 square pyramids that share corners with four equivalent SrSb5 square pyramids, corners with eight equivalent SrSb4 trigonal pyramids, edges with three SrSb5 square pyramids, edges with two equivalent SrSb4 trigonal pyramids, and a faceface with one SrSb5 square pyramid. There are a spread of Sr–Sb bond distances ranging from 3.43–3.49 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Sr atoms. In the second Sb site, Sb is bonded to seven Sr atoms to form distorted edge-sharing SbSr7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMgSi2 by Materials Project

MgSi2Sr 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 5-coordinate geometry to four Mg and ten Si atoms. There are a spread of Sr–Mg bond distances ranging from 3.40–3.63 Å. There are a spread of Sr–Si bond distances ranging from 3.23–3.43 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to five Mg and nine Si atoms. There are a spread of Sr–Mg bond distances ranging from 3.63–3.74 Å. There are a spread of Sr–Si bond distances ranging from 3.11–3.57 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Sr and four Si atoms to form a mixture of edge and face-sharing MgSr4Si4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.77 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Sr and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.81 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Sr, four Mg, and one Si atom. The Si–Si bond length is 2.42 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Sr and three Si atoms. There are one shorter (2.36 Å) and two longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to five Sr, two equivalent Mg, and two Si atoms. The Si–Si bond length is 2.46 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Sr, three Mg, and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Pt3 by Materials Project

Sr7Pt3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing SrPt4 tetrahedra. There are a spread of Sr–Pt bond distances ranging from 3.18–3.32 Å. In the second Sr site, Sr is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are a spread of Sr–Pt bond distances ranging from 3.07–3.29 Å. In the third Sr site, Sr is bonded in a bent 150 degrees geometry to two equivalent Pt atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Sr–Pt bond lengths. In the fourth Sr site, Sr is bonded in a 3-coordinate geometry to three Pt atoms. There are a spread of Sr–Pt bond distances ranging from 3.07–3.57 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to seven Sr atoms to form a mixture of distorted edge and corner-sharing PtSr7 pentagonal bipyramids. In the second Pt site, Pt is bonded in a 8-coordinate geometry to eight Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr21In8Pb7 by Materials Project

Sr21In8Pb7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent In and three equivalent Pb atoms. All Sr–In bond lengths are 3.59 Å. All Sr–Pb bond lengths are 3.53 Å. In the second Sr site, Sr is bonded to two equivalent In and three Pb atoms to form distorted SrIn2Pb3 trigonal bipyramids that share corners with two equivalent SrPb6 octahedra, corners with five equivalent SrIn2Pb3 trigonal bipyramids, edges with two equivalent SrIn2Pb3 trigonal bipyramids, and faces with four equivalent SrIn2Pb3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. Both Sr–In bond lengths are 3.43 Å. There are two shorter (3.62 Å) and one longer (3.98 Å) Sr–Pb bond lengths. In the third Sr site, Sr is bonded to six equivalent Pb atoms to form corner-sharing SrPb6 octahedra. All Sr–Pb bond lengths are 3.76 Å. In is bonded in a 9-coordinate geometry to six Sr and three equivalent In atoms. All In–In bond lengths are 3.05 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Sr atoms. In the second Pb site, Pb is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Zn5Si3 by Materials Project

Sr2Zn5Si3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to twelve Zn and four equivalent Si atoms. There are a spread of Sr–Zn bond distances ranging from 3.27–3.49 Å. All Sr–Si bond lengths are 3.26 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight Zn and eight Si atoms. There are four shorter (3.39 Å) and four longer (3.41 Å) Sr–Zn bond lengths. There are four shorter (3.25 Å) and four longer (3.26 Å) Sr–Si bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to four Sr, two equivalent Zn, and two equivalent Si atoms. Both Zn–Zn bond lengths are 2.61 Å. Both Zn–Si bond lengths are 2.58 Å. In the second Zn site, Zn is bonded to four Sr and four Si atoms to form a mixture of distorted edge and face-sharing ZnSr4Si4 tetrahedra. All Zn–Si bond lengths are 2.57 Å. In the third Zn site, Zn is bonded in a distorted single-bond geometry to four equivalent Sr, four equivalent Zn, and one Si atom. The Zn–Si bond length is 2.48 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Zn, and one Si atom. The Si–Si bond length is 2.41 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Zn, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Sm(FeO4)2 by Materials Project

Sr3Sm(FeO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.75 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.78 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.77 Å. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.75 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.90–2.36 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are five shorter (1.97 Å) and one longer (2.06 Å) Fe–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr4SmFe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O site, O is bonded to four Sr, one Sm, and one Fe atom to form distorted OSr4SmFe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O site, O is bonded to three Sr, two equivalent Sm, and one Fe atom to form distorted OSr3Sm2Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O site, O is bonded to three Sr, two equivalent Sm, and one Fe atom to form distorted OSr3Sm2Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O site, O is bonded to three Sr, one Sm, and two Fe atoms to form distorted OSr3SmFe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr3SmFe2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

36 MATERIALS SCIENCE↗