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DOE OSTI2020

Materials Data on Na2Sr3Zr(C2O7)3 by Materials Project

Na2Sr3Zr(C2O7)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.16–2.57 Å. In the second Na site, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.98 Å. In the second Sr site, Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.87 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 2.47–2.79 Å. Zr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Zr–O bond distances ranging from 2.24–2.42 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Sr, one Zr, and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two Sr, and one C atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, two Sr, and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Sr, one Zr, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Sr, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one Sr, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Sr, one Zr, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Sr, one Zr, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Na, two Sr, and one C atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two O atoms. There is one shorter (1.33 Å) and one longer (1.35 Å) O–O bond length. In the eleventh O site, O is bonded in an L-shaped geometry to one Sr and one O atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, two Sr, and one C atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sr, and one O atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Sr, one Zr, and one C atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Sr, and one C atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Sr, one Zr, and one C atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, two Sr, and one C atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Sr, and one C atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one Sr, one Zr, and one C atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Sr, one Zr, and one C atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Sr, one Zr, and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(B3Rh4)2 by Materials Project

Sr3(Rh4B3)2 crystallizes in the orthorhombic Fmmm 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 one Sr, ten Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.16 Å. There are a spread of Sr–Rh bond distances ranging from 3.10–3.35 Å. There are two shorter (3.03 Å) and four longer (3.27 Å) Sr–B bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to two Sr, twelve Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.16 Å. There are four shorter (3.18 Å) and eight longer (3.22 Å) Sr–Rh bond lengths. There are four shorter (3.26 Å) and two longer (3.37 Å) Sr–B bond lengths. In the third Sr site, Sr is bonded in a 6-coordinate geometry to one Sr, ten Rh, and six equivalent B atoms. There are a spread of Sr–Rh bond distances ranging from 3.10–3.35 Å. There are two shorter (3.03 Å) and four longer (3.27 Å) Sr–B bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted square co-planar geometry to four Sr and four B atoms. All Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four Sr and four B atoms. There are two shorter (2.18 Å) and two longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to three equivalent Sr and five Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are four shorter (2.20 Å) and two longer (2.23 Å) B–Rh bond lengths. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are two shorter (3.26 Å) and one longer (3.37 Å) B–Sr bond lengths. In the fourth B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are two shorter (3.26 Å) and one longer (3.37 Å) B–Sr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2Co3CuO12 by Materials Project

Sr2Ca2Co3CuO12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.76 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.75 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.73 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.72 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.75 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.74 Å. There are three 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 CuO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Sr, two Ca, one Co, and one Cu atom to form distorted OSr2Ca2CoCu octahedra that share corners with fourteen OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2CoCu octahedra, and faces with six OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Co atoms. In the third O site, O is bonded to two Sr, two Ca, one Co, and one Cu atom to form distorted OSr2Ca2CoCu octahedra that share corners with fourteen OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2CoCu octahedra, and faces with six OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Co atoms. In the fifth O site, O is bonded to three Sr, one Ca, one Co, and one Cu atom to form distorted OSr3CaCoCu octahedra that share corners with sixteen OSr2Ca2Co2 octahedra, edges with four OSr3CaCoCu octahedra, and faces with six OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Co, and one Cu atom. In the seventh O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with sixteen OSr2Ca2Cu2 octahedra, edges with four OSr3CaCoCu octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the eighth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms. In the ninth O site, O is bonded to two Sr, two Ca, and two equivalent Cu atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with ten OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded to two Sr, two Ca, and two equivalent Cu atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with ten OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with two equivalent OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with two equivalent OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with six OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the fourteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with six OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with two equivalent OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with two equivalent OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr2Co(CuO4)3 by Materials Project

Ba2Sr2Co(CuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.90 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.89 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.88 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.89–1.98 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.97–2.06 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.97–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with six OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two equivalent Co atoms. In the fifth O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with six OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the sixth O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two equivalent Co atoms. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with four OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the thirteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the fourteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–61°. In the fifteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the sixteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2Fe3CoO12 by Materials Project

Sr2Ca2Fe3CoO12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.77 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.77 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.75 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.73 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.75 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.74 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.99 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with twelve OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with two equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with two equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two equivalent Fe atoms. In the sixth O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with two equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with six OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the ninth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with twelve OSr2Ca2Fe2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with three OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the tenth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form distorted OSr3CaFeCo octahedra that share corners with twelve OSr2Ca2Fe2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with four OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eleventh O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the twelfth O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with eight OSr2Ca2Fe2 octahedra, edges with two equivalent OSrCa3FeCo octahedra, and faces with four OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the fifteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the sixteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2Fe(CoO4)3 by Materials Project

Sr2Ca2Fe(CoO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.77 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.79 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.56–2.78 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.79 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.55–2.80 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, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. There are three 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 FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.80–2.04 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 CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Co–O bond distances ranging from 1.80–2.01 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the second O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fourth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the sixth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the seventh O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with sixteen OSr2Ca2Fe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with eight OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. In the eighth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms. In the ninth O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with eighteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with eighteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the twelfth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the thirteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with six OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with six OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14Hg51 by Materials Project

Sr14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.41–3.79 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.42–3.74 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.40–3.61 Å. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.34–3.69 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.49–3.63 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted trigonal planar geometry to three equivalent Sr and eight Hg atoms. There are six shorter (3.23 Å) and two longer (3.24 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and eight Hg atoms. There are two shorter (3.19 Å) and six longer (3.21 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 4-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.12–3.38 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to four Sr and two Hg atoms. There are one shorter (3.16 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and four Hg atoms. All Hg–Hg bond lengths are 3.32 Å. In the sixth Hg site, Hg is bonded in a 11-coordinate geometry to four Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.06–3.32 Å. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.06–3.32 Å. In the eighth Hg site, Hg is bonded in a 10-coordinate geometry to four Sr and six Hg atoms. There are one shorter (3.04 Å) and one longer (3.29 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.24–3.35 Å. In the tenth Hg site, Hg is bonded to four Sr and eight Hg atoms to form distorted face-sharing HgSr4Hg8 cuboctahedra. There are one shorter (2.99 Å) and one longer (3.01 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and seven Hg atoms. In the twelfth Hg site, Hg is bonded in a 12-coordinate geometry to four Sr and eight Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and six Hg atoms. Both Hg–Hg bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ti3FeO14 by Materials Project

Sr6Ti3FeO14 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are six 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 2.47–2.79 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 2.48–2.79 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 2.52–2.79 Å. In the fourth 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 2.49–2.79 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) Sr–O bond lengths. In the sixth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.97 Å) and one longer (2.00 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. There are ten 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 OSr4Ti2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr5Ti octahedra, edges with eight OSr5Ti octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight OSr5Ti octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixth O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Ti octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighth O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Ti octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded to four equivalent Sr and two Ti atoms to form distorted OSr4Ti2 octahedra that share corners with twenty-two OSr5Ti octahedra, edges with four equivalent OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded to four equivalent Sr, one Ti, and one Fe atom to form distorted OSr4TiFe octahedra that share corners with twenty-two OSr5Fe octahedra, edges with four equivalent OSr4TiFe octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Li3InGe6 by Materials Project

Li3Sr4InGe6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to one Sr, two equivalent In, and four Ge atoms to form distorted LiSrIn2Ge4 tetrahedra that share corners with three equivalent LiSrGe4 tetrahedra, edges with two equivalent LiSrIn2Ge4 tetrahedra, and a faceface with one LiSrGe4 tetrahedra. The Li–Sr bond length is 3.40 Å. Both Li–In bond lengths are 3.38 Å. There are a spread of Li–Ge bond distances ranging from 2.81–2.93 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to two equivalent Sr, one In, and four Ge atoms. Both Li–Sr bond lengths are 3.20 Å. The Li–In bond length is 2.90 Å. There are three shorter (2.77 Å) and one longer (2.82 Å) Li–Ge bond lengths. In the third Li site, Li is bonded to one Sr and four Ge atoms to form a mixture of distorted face and corner-sharing LiSrGe4 tetrahedra. The Li–Sr bond length is 3.25 Å. There are a spread of Li–Ge bond distances ranging from 2.75–2.81 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one In and six Ge atoms. The Sr–In bond length is 3.38 Å. There are a spread of Sr–Ge bond distances ranging from 3.26–3.38 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to four Li, two equivalent In, and seven Ge atoms. Both Sr–In bond lengths are 3.39 Å. There are a spread of Sr–Ge bond distances ranging from 3.27–3.67 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent In and nine Ge atoms. Both Sr–In bond lengths are 3.87 Å. There are a spread of Sr–Ge bond distances ranging from 3.32–3.47 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.29–3.48 Å. In is bonded in a 12-coordinate geometry to three Li, five Sr, and four Ge atoms. There are a spread of In–Ge bond distances ranging from 2.82–2.90 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Li, four Sr, and two equivalent In atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Li, three Sr, and one In atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms. The Ge–Ge bond length is 2.54 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Sr, one In, and two Ge atoms. The Ge–Ge bond length is 2.52 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Co5Cu3O20 by Materials Project

BaSr7Co5Cu3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.19 Å. There are twenty-eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.00 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.95 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.97 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.02 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 2.48–2.84 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.99 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.15 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.01 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.97 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.01 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.97 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.03 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.00 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.12 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.01 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.02 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.01 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.08 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.96 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.00 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.06 Å. In the twenty-fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.02 Å. In the twenty-sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.99 Å. In the twenty-seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.17 Å. In the twenty-eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.02 Å. There are twenty inequivalent Co+3.60+ sites. In the first Co+3.60+ site, Co+3.60+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four CoO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.92–2.05 Å. In the second Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.82–2.23 Å. In the third Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Co–O bond distances ranging from 1.84–2.57 Å. In the fourth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Co–O bond distances ranging from 1.83–2.51 Å. In the fifth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 1.83–2.39 Å. In the sixth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.83–2.19 Å. In the seventh Co+3.60+ site, Co+3.60+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with four CoO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Co–O bond distances ranging from 1.82–2.08 Å. In the eighth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.83–2.24 Å. In the ninth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CoO5 square pyramids, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.82–2.42 Å. In the tenth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.91–2.52 Å. In the eleventh Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CoO5 square pyramids, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.83–2.47 Å. In the twelfth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Co–O bond distances ranging from 1.84–2.57 Å. In the thirteenth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CoO5 square pyramids, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Co–O bond distances ranging from 1.83–2.47 Å. In the fourteenth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Co–O bond distances ranging from 1.84–2.21 Å. In the fifteenth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CoO5 square pyramids, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.82–2.45 Å. In the sixteenth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Co–O bond distances ranging from 1.83–2.46 Å. In the seventeenth Co+3.60+ site, Co+3.60+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of Co–O bond distances ranging from 1.78–1.82 Å. In the eighteenth Co+3.60+ site, Co+3.60+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. In the nineteenth Co+3.60+ site, Co+3.60+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Co–O bond distances ranging from 1.80–1.93 Å. In the twentieth Co+3.60+ site, Co+3.60+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Co–O bond distances ran

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Fe7CoO20 by Materials Project

BaSr7Fe7CoO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.13 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.31 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.03 Å. There are twenty-eight 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 2.47–2.96 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 2.48–2.95 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 2.47–2.96 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.83 Å. In the fifth 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 2.47–2.96 Å. In the sixth 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 2.49–2.91 Å. In the seventh 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 2.51–3.03 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 2.45–2.99 Å. In the ninth 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 2.49–3.01 Å. In the tenth 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 2.48–2.97 Å. In the eleventh 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 2.50–2.94 Å. In the twelfth 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 2.48–2.90 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.05 Å. In the fourteenth 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 2.52–2.93 Å. In the fifteenth 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 2.48–2.94 Å. In the sixteenth 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 2.47–2.94 Å. In the seventeenth 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 2.51–2.96 Å. In the eighteenth 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 2.47–2.94 Å. In the nineteenth 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 2.54–2.85 Å. In the twentieth 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 2.47–2.92 Å. In the twenty-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 2.41–3.02 Å. In the twenty-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 2.49–2.91 Å. In the twenty-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 2.43–3.01 Å. In the twenty-fourth 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 2.49–2.94 Å. In the twenty-fifth 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 2.45–2.93 Å. In the twenty-sixth 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 2.50–2.95 Å. In the twenty-seventh 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 2.45–2.94 Å. In the twenty-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 2.50–2.97 Å. There are twenty-eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Fe–O bond distances ranging from 1.99–2.28 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Fe–O bond distances ranging from 1.98–2.30 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.00–2.27 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Fe–O bond distances ranging from 1.95–2.45 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Fe–O bond distances ranging from 1.94–2.36 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Fe–O bond distances ranging from 2.01–2.27 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 1.96–2.48 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 1.99–2.27 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Fe–O bond distances ranging from 1.96–2.28 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.23 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Fe–O bond distances ranging from 1.99–2.24 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–32°. There is two shorter (1.90 Å) and two longer (1.94 Å) Fe–O bond length. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Fe–O bond distances ranging from 1.87–1.94 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the twenty-first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. T

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaFe7CoO20 by Materials Project

Sr7CaFe7CoO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight 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 2.45–2.93 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 2.46–2.90 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 2.45–2.91 Å. In the fourth 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 2.47–3.03 Å. In the fifth 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 2.46–2.92 Å. In the sixth 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 2.45–2.95 Å. In the seventh 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 2.48–2.96 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. In the ninth 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 2.49–3.01 Å. In the tenth 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 2.46–2.92 Å. In the eleventh 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 2.48–2.95 Å. In the twelfth 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 2.43–2.96 Å. In the thirteenth 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 2.49–2.98 Å. In the fourteenth 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 2.44–2.95 Å. In the fifteenth 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 2.46–2.92 Å. In the sixteenth 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 2.47–2.90 Å. In the seventeenth 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 2.46–2.92 Å. In the eighteenth 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 2.45–2.93 Å. In the nineteenth 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 2.45–3.00 Å. In the twentieth 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 2.47–2.91 Å. In the twenty-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 2.53–2.83 Å. In the twenty-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 2.47–2.95 Å. In the twenty-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 2.53–2.86 Å. In the twenty-fourth 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 2.47–2.96 Å. In the twenty-fifth 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 2.50–2.90 Å. In the twenty-sixth 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 2.48–2.90 Å. In the twenty-seventh 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 2.47–2.92 Å. In the twenty-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 2.48–2.94 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.60 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.60 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. There are twenty-eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 1.98–2.27 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Fe–O bond distances ranging from 1.98–2.26 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 1.98–2.26 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 1.98–2.26 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Fe–O bond distances ranging from 1.98–2.28 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 1.99–2.22 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Fe–O bond distances ranging from 1.84–1.96 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Fe–O bond distances ranging from 1.90–1.94 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Fe–O bond distances ranging from 1.85–1.95 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Fe–O bond distances ranging from 1.84–1.97 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the twenty-first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Fe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr4 by Materials Project

BaSr4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Sr atoms to form BaBa6Sr6 cuboctahedra that share corners with six equivalent BaBa6Sr6 cuboctahedra, corners with six SrSr12 cuboctahedra, edges with six equivalent BaBa6Sr6 cuboctahedra, edges with eighteen SrBa3Sr9 cuboctahedra, faces with six equivalent BaBa6Sr6 cuboctahedra, and faces with twelve equivalent SrBa3Sr9 cuboctahedra. All Ba–Ba bond lengths are 4.30 Å. All Ba–Sr bond lengths are 4.35 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to three equivalent Ba and nine Sr atoms to form SrBa3Sr9 cuboctahedra that share corners with twelve SrBa3Sr9 cuboctahedra, edges with six equivalent BaBa6Sr6 cuboctahedra, edges with eighteen SrBa3Sr9 cuboctahedra, faces with six equivalent BaBa6Sr6 cuboctahedra, and faces with twelve SrBa3Sr9 cuboctahedra. There are three shorter (4.28 Å) and six longer (4.30 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with three equivalent BaBa6Sr6 cuboctahedra, corners with nine SrBa3Sr9 cuboctahedra, edges with three equivalent BaBa6Sr6 cuboctahedra, edges with twenty-one SrBa3Sr9 cuboctahedra, and faces with eighteen SrBa3Sr9 cuboctahedra. All Sr–Sr bond lengths are 4.30 Å. In the third Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with three equivalent BaBa6Sr6 cuboctahedra, corners with nine SrBa3Sr9 cuboctahedra, edges with three equivalent BaBa6Sr6 cuboctahedra, edges with twenty-one SrBa3Sr9 cuboctahedra, and faces with eighteen SrBa3Sr9 cuboctahedra. There are three shorter (4.28 Å) and six longer (4.30 Å) Sr–Sr bond lengths. In the fourth Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with three equivalent BaBa6Sr6 cuboctahedra, corners with nine SrSr12 cuboctahedra, edges with three equivalent BaBa6Sr6 cuboctahedra, edges with twenty-one SrSr12 cuboctahedra, and faces with eighteen SrSr12 cuboctahedra. There are three shorter (4.28 Å) and nine longer (4.30 Å) Sr–Sr bond lengths. In the fifth Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with three equivalent BaBa6Sr6 cuboctahedra, corners with nine SrBa3Sr9 cuboctahedra, edges with three equivalent BaBa6Sr6 cuboctahedra, edges with twenty-one SrBa3Sr9 cuboctahedra, and faces with eighteen SrBa3Sr9 cuboctahedra. There are three shorter (4.28 Å) and nine longer (4.30 Å) Sr–Sr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Ca2Al3(O4F)3 by Materials Project

Sr7Ca2Al3(O4F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.86 Å. Both Sr–F bond lengths are 2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.85 Å. Both Sr–F bond lengths are 2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.87 Å. Both Sr–F bond lengths are 2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.83–2.86 Å. There are one shorter (2.77 Å) and one longer (2.80 Å) Sr–F bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.87 Å. There are one shorter (2.77 Å) and one longer (2.80 Å) Sr–F bond lengths. In the sixth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.86 Å. Both Sr–F bond lengths are 2.79 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.67 Å. Both Sr–F bond lengths are 2.59 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.66 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Sr–F bond lengths. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.68 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Sr–F bond lengths. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.68 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Sr–F bond lengths. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.69 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Sr–F bond lengths. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.69 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Sr–F bond lengths. In the thirteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.69 Å. There are one shorter (2.48 Å) and one longer (2.50 Å) Sr–F bond lengths. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.68 Å. There are one shorter (2.48 Å) and one longer (2.50 Å) Sr–F bond lengths. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. There are one shorter (2.47 Å) and one longer (2.52 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. There are one shorter (2.46 Å) and one longer (2.51 Å) Ca–F bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are two shorter (2.35 Å) and four longer (2.68 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.46 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. Both Ca–F bond lengths are 2.52 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.81 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the fifth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the sixth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to five Sr2+ and one Ca2+ atom to form distorted corner-sharing FSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–37°. In the second F1- site, F1- is bonded to four Sr2+ and two Ca2+ atoms to form corner-sharing FSr4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the third F1- site, F1- is bonded to five Sr2+ and one Ca2+ atom to form distorted corner-sharing FSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–37°. In the fourth F1- site, F1- is bonded to five Sr2+ and one Ca2+ atom to form corner-sharing FSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the fifth F1- site, F1- is bonded to four Sr2+ and two Ca2+ atoms to form corner-sharing FSr4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. In the sixth F1- site, F1- is bonded to five Sr2+ and one Ca2+ atom to form distorted corner-sharing FSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Cd4Bi9 by Materials Project

Sr9Cd4Bi9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to four Cd and five Bi atoms. There are two shorter (3.50 Å) and two longer (3.76 Å) Sr–Cd bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.44–3.55 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Cd and five Bi atoms. Both Sr–Cd bond lengths are 3.47 Å. There are a spread of Sr–Bi bond distances ranging from 3.38–3.54 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to two equivalent Cd and six Bi atoms. Both Sr–Cd bond lengths are 3.79 Å. There are two shorter (3.50 Å) and four longer (3.56 Å) Sr–Bi bond lengths. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to one Cd and six Bi atoms. The Sr–Cd bond length is 3.52 Å. There are a spread of Sr–Bi bond distances ranging from 3.47–3.71 Å. In the fifth Sr site, Sr is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing SrBi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sr–Bi bond distances ranging from 3.45–3.68 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to six Sr and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.97–3.26 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent Sr and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.98–3.13 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five Sr and two equivalent Cd atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to five Sr and two equivalent Cd atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to six Sr and two equivalent Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Sr and two Cd atoms. In the fifth Bi site, Bi is bonded to six Sr and one Cd atom to form a mixture of distorted edge and corner-sharing BiSr6Cd pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2GaFe2O7 by Materials Project

Sr2Fe2GaO7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sr2Fe2GaO7 sheet oriented in the (0, 0, 1) direction. there are four 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 2.52–2.94 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 2.52–2.95 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 2.52–2.93 Å. In the fourth 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 2.52–2.95 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Fe–O bond length. In the second Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There is three shorter (1.89 Å) and one longer (1.90 Å) Fe–O bond length. In the third Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There is one shorter (1.89 Å) and three longer (1.90 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded in a square co-planar geometry to four O atoms. All Fe–O bond lengths are 1.89 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.92 Å. In the second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Sr and two Fe atoms. In the second O site, O is bonded to two Sr and two Ga atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to two Sr and two Fe atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to four Sr and one Ga atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Sr and two Fe atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Sr and two Fe atoms. In the seventh O site, O is bonded to two Sr and two Ga atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the eighth O site, O is bonded in a 4-coordinate geometry to two Sr and two Fe atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Sr and two Fe atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to four Sr and one Ga atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to four Sr and one Ga atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to four Sr and one Ga atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Sr and two Fe atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Sr and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca3FeCo7O24 by Materials Project

Sr5Ca3FeCo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.78 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.76 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.78 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.57–2.81 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.78 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CoO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are five 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 FeO6 octahedra, corners with four CoO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.81–2.06 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 three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is one shorter (1.87 Å) and five longer (1.89 Å) Co–O bond length. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.79–2.00 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.76–2.06 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.87–2.07 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with eighteen OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the second O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Co atoms. In the third O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSr2Ca2FeCo octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fifth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form distorted OSr3CaFeCo octahedra that share corners with eighteen OSr2Ca2FeCo octahedra, edges with four OSr3CaCo2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the sixth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with sixteen OSr2Ca2Co2 octahedra, edges with four OSr3CaFeCo octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the seventh O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with sixteen OSr2Ca2FeCo octahedra, edges with four OSr3CaFeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the eighth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with sixteen OSr2Ca2FeCo octahedra, edges with four OSr3CaCo2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. 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 sixteen OSr2Ca2Co2 octahedra, edges with four equivalent OSr4Co2 octahedra, and faces with eight OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the tenth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with eighteen OSr2Ca2FeCo octahedra, edges with four OSr4FeCo octahedra, and faces with seven OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 4–64°. In the eleventh O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the twelfth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms. In the thirteenth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with twenty OSr2Ca2FeCo octahedra, edges with four equivalent OSr4Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–64°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca3Fe7CoO24 by Materials Project

Sr5Ca3Fe7CoO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.75 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.72 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.87–1.91 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the second O site, O is bonded to two Sr, two Ca, and two Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with ten OSr3CaFe2 octahedra and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the fourth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the fifth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with twelve OSr3CaFe2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the seventh O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with four OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form distorted OSr3CaFeCo octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with four OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the ninth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr4FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with twelve OSr3CaFe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with six OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the twelfth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the thirteenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with sixteen OSr2Ca2Fe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms.

36 MATERIALS SCIENCE↗