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DOE OSTI2020

Materials Data on Sr5(InBi3)2 by Materials Project

Sr5In2Bi6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded to six Bi atoms to form a mixture of edge and corner-sharing SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 25–45°. There are two shorter (3.40 Å) and four longer (3.41 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded to six Bi atoms to form a mixture of distorted edge, corner, and face-sharing SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Sr–Bi bond distances ranging from 3.46–3.49 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent In and seven Bi atoms. There are one shorter (3.79 Å) and one longer (3.80 Å) Sr–In bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.48–3.70 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent In and seven Bi atoms. There are one shorter (3.79 Å) and one longer (3.80 Å) Sr–In bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.48–3.70 Å. In the fifth Sr site, Sr is bonded to six Bi atoms to form a mixture of distorted edge, corner, and face-sharing SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Sr–Bi bond distances ranging from 3.45–3.49 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Sr and four Bi atoms. There are three shorter (3.00 Å) and one longer (3.13 Å) In–Bi bond lengths. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Sr and four Bi atoms. There are three shorter (3.00 Å) and one longer (3.13 Å) In–Bi bond lengths. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to four Sr and two equivalent In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Sr, one In, and one Bi atom. The Bi–Bi bond length is 3.12 Å. In the third Bi site, Bi is bonded in a 6-coordinate geometry to four Sr and two equivalent In atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Sr, one In, and one Bi atom. In the fifth Bi site, Bi is bonded to six Sr and one In atom to form a mixture of distorted edge, corner, and face-sharing BiSr6In pentagonal bipyramids. In the sixth Bi site, Bi is bonded to six Sr and one In atom to form a mixture of distorted edge, corner, and face-sharing BiSr6In pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Fe3Co5O24 by Materials Project

Sr6Ca2Fe3Co5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.75 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 six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.75 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.75 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 two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. In the second Fe site, 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 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 CoO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.87–2.01 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.95 Å. In the third 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.93 Å. In the fourth 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.85–1.94 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.84–2.04 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the second O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the third O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Co atoms. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr3CaCo2 octahedra, edges with four OSr4FeCo octahedra, and faces with two equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with twelve OSr3CaCo2 octahedra, edges with four OSr4Fe2 octahedra, and faces with two equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Fe atoms. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, one Fe, and one Co atom. In the ninth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with ten OSr3CaFe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with ten OSr3CaFe2 octahedra, edges with four OSr4FeCo octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with six OSr3CaFe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twelfth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with six OSr3CaFe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with fourteen OSr3CaFe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with two OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourteenth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the fifteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with six OSr3CaCo2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr3CaFe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr6Co3Cu5O24 by Materials Project

Ba2Sr6Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.81 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 BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.80 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 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 CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.87–2.00 Å. In the second Co site, 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 two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.95 Å. In the third 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 two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.85–2.06 Å. There are five 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 two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.96–1.98 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.00 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 two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.04 Å. In the fourth 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 two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.97 Å) and three longer (1.98 Å) Cu–O bond length. In the fifth 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 two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBaSr3Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with fourteen OBaSr3CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OBaSr3Cu2 octahedra, edges with four OBaSr3Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with two OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with ten OBaSr3CoCu octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the seventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBaSr3CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with twelve OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with fourteen OBaSr3Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the eleventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with four OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form a mixture of distorted face and corner-sharing OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the fifteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the sixteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaFe6(CoO12)2 by Materials Project

Sr7CaFe6(CoO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent 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 2.73–2.77 Å. In the second 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 six 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 2.75–2.79 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 six 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 2.73–2.80 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent 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 2.72–2.77 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 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 2.69–2.74 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. 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, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two equivalent Fe atoms. In the second O site, O is bonded to three Sr, one Ca, and two equivalent Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with fourteen OSr3CaFe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr4Fe2 octahedra, edges with four equivalent OSr3CaFe2 octahedra, and faces with four equivalent OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr4FeCo octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. 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 fourteen OSr3CaFe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with sixteen OSr3CaFe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with five OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with fourteen OSr3CaFe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with six OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the tenth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Fe5(CoO8)3 by Materials Project

Sr6Ca2Fe5(CoO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.77 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 six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.80 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.78 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.79 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 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 two equivalent CaO12 cuboctahedra, and faces with six 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 fourth 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 two equivalent CaO12 cuboctahedra, and faces with six 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 fifth 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 two equivalent CaO12 cuboctahedra, and faces with six 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. 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 CoO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.81–2.03 Å. In the second Co site, 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.83–1.95 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the second 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 sixteen OSr3CaFeCo octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with five OSr3CaFeCo 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 three Sr, one Ca, and two Fe atoms. In the fourth O site, O is bonded to three Sr, one Ca, and two Co atoms to form a mixture of distorted edge, face, and corner-sharing OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty OSr3CaFeCo octahedra, edges with four OSr4FeCo octahedra, and faces with two equivalent OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with twelve OSr3CaFeCo octahedra, edges with four OSr4Fe2 octahedra, and faces with six OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Fe atoms. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, one Fe, and one Co atom. In the ninth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with eighteen OSr3CaFeCo octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with ten OSr3CaFeCo octahedra, edges with four OSr4FeCo octahedra, and faces with eight OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eleventh O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with fourteen OSr3CaFeCo octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twelfth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with six OSr3CaFeCo octahedra, edges with two equivalent OSr2Ca2Fe2 octahedra, and faces with eight OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the thirteenth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the fourteenth 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 OSr3CaFeCo octahedra, edges with two equivalent OSr3CaFeCo octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifteenth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixteenth 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 ten OSr3CaFeCo octahedra, edges with four OSr3CaFeCo octahedra, and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Co6(CuO12)2 by Materials Project

BaSr7Co6(CuO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.82 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four 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 2.74–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six 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 2.69–2.76 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent 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 2.75–2.77 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six 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 2.66–2.75 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.74 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.87–1.98 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form a mixture of distorted corner, edge, and face-sharing OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded to one Ba, three Sr, and two Co atoms to form a mixture of distorted corner, edge, and face-sharing OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with two equivalent OSr4CoCu octahedra, and faces with seven OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the fifth O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four equivalent OBaSr3Co2 octahedra, and faces with eight OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O site, O is bonded to four Sr and two equivalent Cu atoms to form distorted OSr4Cu2 octahedra that share corners with fourteen OBaSr3Cu2 octahedra, edges with four equivalent OSr4Co2 octahedra, and faces with eight OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to one Ba, three Sr, and two equivalent Co atoms to form distorted OBaSr3Co2 octahedra that share corners with eighteen OBaSr3CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with six OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eighth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with eighteen OBaSr3CoCu octahedra, edges with four OSr4Cu2 octahedra, and faces with six OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O site, O is bonded to one Ba, three Sr, and two equivalent Co atoms to form distorted OBaSr3Co2 octahedra that share corners with twenty-two OBaSr3Cu2 octahedra, edges with four equivalent OBaSr3Co2 octahedra, and faces with four equivalent OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with twenty-two OBaSr3CoCu octahedra, edges with four equivalent OSr4Co2 octahedra, and faces with four equivalent OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Co5(CuO8)3 by Materials Project

Sr6Ca2Co5(CuO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 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 six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.76 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.77 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 CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.83–1.98 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.97 Å. In the third 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.85–1.97 Å. In the fourth 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.82–2.06 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.82–1.98 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 two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the third Cu site, 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 two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.94–1.99 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Co, and one Cu atom. In the second O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Co, and one Cu atom. In the third O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Co, and one Cu atom. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Co atoms. In the fifth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with four OSr4CoCu octahedra, and faces with four OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with four OSr4Cu2 octahedra, and faces with four OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the seventh O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Cu atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with four OSr2Ca2CoCu octahedra, and faces with four OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighth O site, O is bonded to two equivalent Sr, two equivalent Ca, one Co, and one Cu atom to form distorted OSr2Ca2CoCu octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the ninth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr4Cu2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr4CoCu octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr2Ca2CoCu octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Cu atoms to form distorted OSr3CaCu2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr3CaCoCu octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fourteenth 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 fourteen OSr3CaCoCu octahedra, edges with four OSr3CaCu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with fourteen OSr3CaCoCu octahedra, edges with four OSr3CaCu2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr3CaCoCu octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Fe6(CoO12)2 by Materials Project

BaSr7Fe6(CoO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.84 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four 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 2.74–2.80 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six 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 2.73–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 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, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–2.04 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form distorted OBaSr3Fe2 octahedra that share corners with twelve OBaSr3Co2 octahedra, edges with four equivalent OBaSr3Fe2 octahedra, and faces with four equivalent OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to one Ba, three Sr, and two equivalent Co atoms to form distorted OBaSr3Co2 octahedra that share corners with fourteen OBaSr3Fe2 octahedra, edges with four equivalent OBaSr3Fe2 octahedra, and faces with four equivalent OBaSr3FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. 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 fourteen OBaSr3Fe2 octahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with ten OBaSr3Fe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OBaSr3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the eighth O site, O is bonded in a distorted linear geometry to four Sr, one Fe, and one Co atom. In the ninth O site, O is bonded to one Ba, three Sr, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the tenth O site, O is bonded to one Ba, three Sr, one Fe, and one Co atom to form a mixture of distorted corner, edge, and face-sharing OBaSr3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr6Co5(CuO8)3 by Materials Project

Ba2Sr6Co5(CuO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.80 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 BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.85 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 CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.81–2.05 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 two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.86–2.01 Å. In the third 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 two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.86–2.00 Å. In the fourth 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 two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.82–2.14 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 two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.81–2.08 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 two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. In the third Cu site, 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 two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.96–2.07 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the second O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the third O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the fourth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fifth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with six OBaSr3Co2 octahedra, edges with two equivalent OSr4CoCu octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the sixth O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with six OBaSr3Co2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with ten OBaSr3Co2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with ten OBaSr3Co2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the tenth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the eleventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with twelve OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with two equivalent OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the twelfth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with twelve OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with two equivalent OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with six OBaSr3Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–61°. In the fourteenth O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with ten OBaSr3CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the fifteenth O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with fourteen OBaSr3CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with two OBa2Sr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded in a 6-coordinate geometry to one Ba, three Sr, and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11Hg54 by Materials Project

Sr11Hg54 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 1-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.32–3.74 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.26–3.52 Å. In the third Sr site, Sr is bonded in a 1-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.34–3.71 Å. In the fourth Sr site, Sr is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.46–3.76 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the second Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.29 Å. In the third Hg site, Hg is bonded in a 2-coordinate geometry to two Sr and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.18–3.28 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to three Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.02–3.36 Å. In the fifth Hg site, Hg is bonded in a 10-coordinate geometry to three equivalent Sr and seven Hg atoms. The Hg–Hg bond length is 3.26 Å. In the sixth Hg site, Hg is bonded in a 7-coordinate geometry to three Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.95–3.19 Å. In the seventh Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and three Hg atoms. There are one shorter (3.09 Å) and two longer (3.35 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to two Sr and two equivalent Hg atoms. Both Hg–Hg bond lengths are 3.15 Å. In the ninth Hg site, Hg is bonded in a distorted hexagonal planar geometry to three equivalent Sr and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.04 Å. In the tenth Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and two equivalent Hg atoms. In the eleventh Hg site, Hg is bonded in a 8-coordinate geometry to four Sr and four Hg atoms. There are one shorter (3.04 Å) and one longer (3.15 Å) Hg–Hg bond lengths. In the twelfth Hg site, Hg is bonded in a 9-coordinate geometry to nine Hg atoms. In the thirteenth Hg site, Hg is bonded in a 9-coordinate geometry to three Sr and four Hg atoms. The Hg–Hg bond length is 3.18 Å. In the fourteenth Hg site, Hg is bonded in a 10-coordinate geometry to three Sr and seven Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Sn9Au7 by Materials Project

Sr4Au7Sn9 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to six Au and ten Sn atoms. There are four shorter (3.66 Å) and two longer (3.83 Å) Sr–Au bond lengths. There are a spread of Sr–Sn bond distances ranging from 3.66–3.83 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Au and eight Sn atoms. There are four shorter (3.61 Å) and four longer (3.71 Å) Sr–Au bond lengths. There are a spread of Sr–Sn bond distances ranging from 3.63–3.81 Å. In the third Sr site, Sr is bonded in a 8-coordinate geometry to six Au and ten Sn atoms. There are four shorter (3.66 Å) and two longer (3.83 Å) Sr–Au bond lengths. There are a spread of Sr–Sn bond distances ranging from 3.66–3.83 Å. There are seven inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. There are one shorter (2.68 Å) and four longer (2.85 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. All Au–Sr bond lengths are 3.71 Å. There are one shorter (2.71 Å) and four longer (2.83 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. There are one shorter (2.68 Å) and four longer (2.85 Å) Au–Sn bond lengths. In the fourth Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. There are one shorter (2.71 Å) and four longer (2.83 Å) Au–Sn bond lengths. In the fifth Au site, Au is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Sn atoms. All Au–Sn bond lengths are 2.81 Å. In the sixth Au site, Au is bonded to four Sr and eight Sn atoms to form distorted AuSr4Sn8 tetrahedra that share corners with four equivalent AuSr4Sn8 tetrahedra, corners with twelve SnSr4Au4 tetrahedra, edges with two equivalent SnSr4Au4 tetrahedra, faces with four equivalent SnSr4Sn4Au4 cuboctahedra, and faces with four equivalent AuSr4Sn8 tetrahedra. There are four shorter (2.91 Å) and four longer (3.41 Å) Au–Sn bond lengths. In the seventh Au site, Au is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Sn atoms. All Au–Sn bond lengths are 2.81 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four equivalent Sr, three Au, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.91 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Sr and five Au atoms. In the third Sn site, Sn is bonded to four Sr and four Au atoms to form distorted SnSr4Au4 tetrahedra that share corners with two equivalent SnSr4Sn4Au4 cuboctahedra, corners with four equivalent AuSr4Sn8 tetrahedra, an edgeedge with one SnSr4Sn4Au4 cuboctahedra, edges with four equivalent SnSr4Au4 tetrahedra, and faces with four equivalent SnSr4Au4 tetrahedra. In the fourth Sn site, Sn is bonded to four Sr and four Au atoms to form distorted SnSr4Au4 tetrahedra that share corners with four equivalent SnSr4Sn4Au4 cuboctahedra, corners with two equivalent AuSr4Sn8 tetrahedra, an edgeedge with one AuSr4Sn8 tetrahedra, edges with four equivalent SnSr4Au4 tetrahedra, and faces with four equivalent SnSr4Au4 tetrahedra. In the fifth Sn site, Sn is bonded to four Sr, four equivalent Au, and four equivalent Sn atoms to form SnSr4Sn4Au4 cuboctahedra that share corners with four equivalent SnSr4Sn4Au4 cuboctahedra, corners with twelve SnSr4Au4 tetrahedra, edges with two equivalent SnSr4Au4 tetrahedra, faces with four equivalent SnSr4Sn4Au4 cuboctahedra, and faces with four equivalent AuSr4Sn8 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaAl8H24(C2O11)4 by Materials Project

Sr3CaAl8H16(CO5)8(H2O)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of four water molecules and one Sr3CaAl8H16(CO5)8 framework. In the Sr3CaAl8H16(CO5)8 framework, there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.92 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.92 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 2.52–2.92 Å. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.91 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the second Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. In the third Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.95 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two 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 (1.27 Å) and two longer (1.31 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fourteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the sixteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Sr, two equivalent Al, and one H atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Sr, two equivalent Al, and one H atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Sr, two equivalent Al, and one H atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ca, two equivalent Al, and one H atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one C atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Sr, one Al, and one C atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Al, and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Sr, one Al, and one C atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one Sr, two equivalent Ca, and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three Sr and one C atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two equivalent Sr, one Ca, and one C atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one C atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one C atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3NdTaAl3O12 by Materials Project

Sr3NdTaAl3O12 crystallizes in the monoclinic C2 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 distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.06 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.83 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–2.99 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent NdO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.46–3.05 Å. In the second Nd site, Nd is bonded to twelve O atoms to form distorted NdO12 cuboctahedra that share corners with two equivalent NdO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four AlO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.45–2.90 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, faces with two equivalent NdO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, a faceface with one NdO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Al–O bond distances ranging from 1.92–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, a faceface with one NdO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom. In the second O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, one Ta, and one Al atom. In the third O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the fourth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with three OSr4Al2 octahedra and a faceface with one OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. In the fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two equivalent Ta atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to four Sr and two Al atoms. In the seventh O site, O is bonded to three Sr, one Nd, and two equivalent Al atoms to form a mixture of distorted corner and face-sharing OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, one Ta, and one Al atom. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Al atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, and two Al atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to four Sr, one Ta, and one Al atom. In the thirteenth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, and two equivalent Al atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Sr, three Nd, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Mg by Materials Project

Sr5Mg is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form distorted SrSr10Mg2 cuboctahedra that share corners with eighteen SrSr10Mg2 cuboctahedra, edges with four equivalent MgSr12 cuboctahedra, edges with fourteen SrSr10Mg2 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.07–4.16 Å. Both Sr–Mg bond lengths are 4.14 Å. In the second Sr site, Sr is bonded to nine Sr and three equivalent Mg atoms to form distorted SrSr9Mg3 cuboctahedra that share corners with six equivalent MgSr12 cuboctahedra, corners with twelve equivalent SrSr9Mg3 cuboctahedra, edges with eighteen SrSr10Mg2 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. There are three shorter (4.10 Å) and one longer (4.16 Å) Sr–Sr bond lengths. All Sr–Mg bond lengths are 4.10 Å. In the third Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form distorted SrSr10Mg2 cuboctahedra that share corners with eighteen SrSr10Mg2 cuboctahedra, edges with four equivalent MgSr12 cuboctahedra, edges with fourteen SrSr9Mg3 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. There are four shorter (4.07 Å) and two longer (4.15 Å) Sr–Sr bond lengths. Both Sr–Mg bond lengths are 4.14 Å. In the fourth Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form distorted SrSr10Mg2 cuboctahedra that share corners with eighteen SrSr10Mg2 cuboctahedra, edges with four equivalent MgSr12 cuboctahedra, edges with fourteen SrSr9Mg3 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.07–4.16 Å. Both Sr–Mg bond lengths are 4.14 Å. Mg is bonded to twelve Sr atoms to form distorted MgSr12 cuboctahedra that share corners with six equivalent MgSr12 cuboctahedra, corners with twelve equivalent SrSr9Mg3 cuboctahedra, edges with six equivalent MgSr12 cuboctahedra, edges with twelve SrSr10Mg2 cuboctahedra, and faces with twenty SrSr10Mg2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Al2P(O2F5)2 by Materials Project

Sr3Al2P(O2F5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.83 Å. There are a spread of Sr–F bond distances ranging from 2.38–2.70 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to one O and eight F atoms. The Sr–O bond length is 2.84 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.93 Å. In the third Sr site, Sr is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.00 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to one O and five F atoms to form AlOF5 octahedra that share a cornercorner with one PO4 tetrahedra. The Al–O bond length is 1.94 Å. There are a spread of Al–F bond distances ranging from 1.75–1.86 Å. In the second Al site, Al is bonded to one O and five F atoms to form AlOF5 octahedra that share a cornercorner with one PO4 tetrahedra. The Al–O bond length is 1.90 Å. There are a spread of Al–F bond distances ranging from 1.83–1.86 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Sr and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one P atom. There are ten inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two Sr and one Al atom. In the second F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom. In the third F site, F is bonded in a 3-coordinate geometry to two Sr and one Al atom. In the fourth F site, F is bonded in a distorted single-bond geometry to two Sr and one Al atom. In the fifth F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom. In the sixth F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom. In the seventh F site, F is bonded in a 2-coordinate geometry to two Sr and one Al atom. In the eighth F site, F is bonded in a distorted linear geometry to one Sr and one Al atom. In the ninth F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom. In the tenth F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La18AlSi11O52 by Materials Project

Sr2La18AlSi11O52 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.54–2.96 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 2.55–2.95 Å. There are eighteen inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.74 Å. In the second La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.32–2.82 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.90 Å. In the fourth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.79 Å. In the fifth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.77 Å. In the sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.32–2.73 Å. In the seventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.71 Å. In the eighth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.92 Å. In the ninth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.93 Å. In the tenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the eleventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the twelfth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. In the thirteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.73 Å. In the fourteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.76 Å. In the fifteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.69 Å. In the sixteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.49–2.89 Å. In the seventeenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.73 Å. In the eighteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.75 Å. Al is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are eleven inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the ninth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the tenth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the eleventh Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are fifty-two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twenty-fourth O site, O is bonded in a distorted tetrahedral geometry to three La and one Al atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to three La and one Al atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three La and one Si atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-fifth O site, O is bonded in a trigonal planar geometry to three La atoms. In the forty-sixth O site, O is bonded in a trigonal planar geometry to three La atoms. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-ninth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fiftieth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fifty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fifty-second O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrIn6Cu7 by Materials Project

SrCu7In6 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve Cu and twelve In atoms. There are a spread of Sr–Cu bond distances ranging from 3.69–3.98 Å. There are a spread of Sr–In bond distances ranging from 3.54–3.65 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to twelve Cu and twelve In atoms. There are a spread of Sr–Cu bond distances ranging from 3.67–3.99 Å. There are a spread of Sr–In bond distances ranging from 3.55–3.65 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, four Cu, and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.72 Å. There are a spread of Cu–In bond distances ranging from 2.75–2.90 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, three Cu, and seven In atoms. There are one shorter (2.58 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.71–3.08 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to two Sr, six Cu, and four In atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.76 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.68 Å. In the fourth Cu site, Cu is bonded in a cuboctahedral geometry to six Cu and six In atoms. There are two shorter (2.56 Å) and three longer (2.57 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.82–3.06 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, four Cu, and six In atoms. The Cu–Cu bond length is 2.58 Å. There are a spread of Cu–In bond distances ranging from 2.73–2.92 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to two Sr, four Cu, and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.75 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.92 Å. In the seventh Cu site, Cu is bonded in a 11-coordinate geometry to two Sr, five Cu, and five In atoms. There are one shorter (2.65 Å) and one longer (2.76 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.67–2.87 Å. In the eighth Cu site, Cu is bonded in a cuboctahedral geometry to six Cu and six In atoms. There are two shorter (2.84 Å) and four longer (2.95 Å) Cu–In bond lengths. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to two Sr, five Cu, and five In atoms. There are a spread of Cu–In bond distances ranging from 2.66–2.86 Å. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, three Cu, and seven In atoms. There are a spread of Cu–In bond distances ranging from 2.74–3.01 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to two Sr, seven Cu, and two In atoms. There are one shorter (3.00 Å) and one longer (3.04 Å) In–In bond lengths. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, six Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.01–3.35 Å. In the third In site, In is bonded in a 11-coordinate geometry to two Sr, seven Cu, and two In atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) In–In bond lengths. In the fourth In site, In is bonded in a 11-coordinate geometry to two Sr, seven Cu, and two In atoms. The In–In bond length is 3.03 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to two Sr, seven Cu, and two In atoms. The In–In bond length is 3.04 Å. In the sixth In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, six Cu, and four In atoms. In the seventh In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, five Cu, and four In atoms. In the eighth In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, five Cu, and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrI2O by Materials Project

SrOI2 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 in a 2-coordinate geometry to two equivalent O and four I atoms. Both Sr–O bond lengths are 2.42 Å. There are a spread of Sr–I bond distances ranging from 3.47–3.77 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent O and four I atoms. Both Sr–O bond lengths are 2.42 Å. There are a spread of Sr–I bond distances ranging from 3.46–3.78 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent O and four I atoms. Both Sr–O bond lengths are 2.42 Å. There are a spread of Sr–I bond distances ranging from 3.46–3.82 Å. In the fourth Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent O and four I atoms. Both Sr–O bond lengths are 2.42 Å. There are a spread of Sr–I bond distances ranging from 3.46–3.77 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one I atom. The O–I bond length is 2.01 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one I atom. The O–I bond length is 2.01 Å. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one I atom. The O–I bond length is 2.01 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one I atom. The O–I bond length is 2.01 Å. There are eight inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to four Sr and one I atom. The I–I bond length is 3.33 Å. In the second I site, I is bonded in a 5-coordinate geometry to four Sr and one I atom. The I–I bond length is 3.34 Å. In the third I site, I is bonded in a 5-coordinate geometry to four Sr and one I atom. The I–I bond length is 3.34 Å. In the fourth I site, I is bonded in a 5-coordinate geometry to four Sr and one I atom. The I–I bond length is 3.34 Å. In the fifth I site, I is bonded in a distorted single-bond geometry to one O and one I atom. In the sixth I site, I is bonded in a distorted single-bond geometry to one O and one I atom. In the seventh I site, I is bonded in a distorted single-bond geometry to one O and one I atom. In the eighth I site, I is bonded in a distorted single-bond geometry to one O and one I atom.

36 MATERIALS SCIENCE↗