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DOE OSTI2020

Materials Data on BaSr7V8(Si2O7)8 by Materials Project

BaSr7V8(Si2O7)8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.04 Å. In the second Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.05 Å. In the third Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.05 Å. In the fourth Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.05 Å. In the fifth Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.04 Å. There are five inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. In the third V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. In the fourth V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. In the fifth V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. There are seven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the third O site, O is bonded in a single-bond geometry to one Sr and one V atom. In the fourth O site, O is bonded in a single-bond geometry to one Ba and one V atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ba, one Sr, and two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Sr and two equivalent Si atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Ba, one Sr, one V, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Ba, one Sr, one V, and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Sr and two Si atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Sr and one V atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Sr, one V, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Sr, one V, and one Si atom. In the fifteenth O site, O is bonded in a linear geometry to two Si atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one Sr and one V atom. In the seventeenth O site, O is bonded in a linear geometry to two Si atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Sr and two Si atoms. In the twenty-second O site, O is bonded in a single-bond geometry to one Sr and one V atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the twenty-fourth O site, O is bonded in a linear geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4Co3Cu5O24 by Materials Project

Ba4Sr4Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with 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. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 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 four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.90–1.97 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 four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–2.09 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 four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Cu–O bond lengths are 1.99 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 four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 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 four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. 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 four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.13 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the fifth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the sixth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCu2 octahedra, and faces with five OBa2Sr2Cu2 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 twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fifteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to three Ba, one Sr, and two Co atoms to form distorted OBa3SrCo2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with four OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the seventeenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the eighteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the nineteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the twentieth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with eighteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the twenty-first O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with twelve OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-shari

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrIn by Materials Project

SrIn crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.39–3.78 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.44–3.63 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.39–3.77 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.44–3.61 Å. In the fifth Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.39–3.80 Å. In the sixth Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.42–3.63 Å. In the seventh Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.43–3.61 Å. In the eighth Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.39–3.80 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms. There are two shorter (3.26 Å) and one longer (3.48 Å) In–In bond lengths. In the second In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms. There are a spread of In–In bond distances ranging from 3.14–3.44 Å. In the third In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms. There are one shorter (3.25 Å) and one longer (3.47 Å) In–In bond lengths. In the fourth In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms. There are one shorter (3.22 Å) and one longer (3.47 Å) In–In bond lengths. In the fifth In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms. The In–In bond length is 3.28 Å. In the sixth In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms. In the seventh In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms. The In–In bond length is 3.13 Å. In the eighth In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa2Sr6Al6(OF16)2 by Materials Project

Na2BaSr6Al6(OF16)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to two O and four F atoms to form NaO2F4 octahedra that share corners with two equivalent NaO2F4 octahedra and corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 44–75°. There are one shorter (2.32 Å) and one longer (2.33 Å) Na–O bond lengths. There are two shorter (2.30 Å) and two longer (2.32 Å) Na–F bond lengths. In the second Na site, Na is bonded to two O and four F atoms to form distorted NaO2F4 octahedra that share corners with two equivalent NaO2F4 octahedra and corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 54–75°. Both Na–O bond lengths are 2.27 Å. There are two shorter (2.46 Å) and two longer (2.47 Å) Na–F bond lengths. Ba is bonded in a 12-coordinate geometry to nine F atoms. There are a spread of Ba–F bond distances ranging from 2.70–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one O and eight F atoms. The Sr–O bond length is 2.45 Å. There are a spread of Sr–F bond distances ranging from 2.52–2.99 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to one O and eight F atoms. The Sr–O bond length is 2.47 Å. There are a spread of Sr–F bond distances ranging from 2.50–2.99 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 2.53–2.98 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Sr–F bond distances ranging from 2.54–2.94 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.81 Å) and five longer (1.83 Å) Al–F bond length. In the second Al site, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. In the third Al site, Al is bonded to six F atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and corners with two NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Al–F bond distances ranging from 1.80–1.87 Å. In the fourth Al site, Al is bonded to six F atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and corners with two NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Al–F bond distances ranging from 1.80–1.87 Å. There are two inequivalent O sites. In the first O site, O is bonded to two Na and two equivalent Sr atoms to form ONa2Sr2 tetrahedra that share corners with two equivalent ONa2Sr2 tetrahedra and edges with two equivalent FNaSr2Al tetrahedra. In the second O site, O is bonded to two Na and two equivalent Sr atoms to form ONa2Sr2 tetrahedra that share corners with two equivalent ONa2Sr2 tetrahedra and corners with two equivalent FNaSr2Al tetrahedra. There are eighteen inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom. In the second F site, F is bonded in a 1-coordinate geometry to one Ba, two Sr, and one Al atom. In the third F site, F is bonded in a distorted linear geometry to one Sr and one Al atom. In the fourth F site, F is bonded in a distorted linear geometry to one Sr and one Al atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Al atoms. In the sixth F site, F is bonded in a bent 150 degrees geometry to two Al atoms. In the seventh F site, F is bonded in a 1-coordinate geometry to one Na, one Sr, and one Al atom. In the eighth F site, F is bonded in a 3-coordinate geometry to one Na, one Sr, and one Al atom. In the ninth F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Ba, two equivalent Sr, and one Al atom. In the eleventh F site, F is bonded in a 4-coordinate geometry to one Na, one Ba, one Sr, and one Al atom. In the twelfth F site, F is bonded to one Na, two Sr, and one Al atom to form distorted FNaSr2Al tetrahedra that share a cornercorner with one ONa2Sr2 tetrahedra, an edgeedge with one ONa2Sr2 tetrahedra, and an edgeedge with one FNaSr2Al tetrahedra. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Ba, one Sr, and one Al atom. In the fourteenth F site, F is bonded in a distorted single-bond geometry to two Sr and one Al atom. In the fifteenth F site, F is bonded in a 2-coordinate geometry to two Sr and one Al atom. In the sixteenth F site, F is bonded in a 1-coordinate geometry to two Sr and one Al atom. In the seventeenth F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom. In the eighteenth F site, F is bonded in a 1-coordinate geometry to one Ba, two Sr, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4In17Au15 by Materials Project

Sr4Au15In17 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 6-coordinate geometry to six Au atoms. There are a spread of Sr–Au bond distances ranging from 3.33–3.55 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Au atoms. There are a spread of Sr–Au bond distances ranging from 3.39–3.47 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six Au atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.56 Å. In the fourth Sr site, Sr is bonded in a 6-coordinate geometry to eight Au and eight In atoms. There are a spread of Sr–Au bond distances ranging from 3.43–3.85 Å. There are a spread of Sr–In bond distances ranging from 3.61–3.92 Å. There are fifteen inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr, one Au, and six In atoms. The Au–Au bond length is 2.92 Å. There are a spread of Au–In bond distances ranging from 2.89–2.96 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr, one Au, and six In atoms. The Au–Au bond length is 2.87 Å. There are a spread of Au–In bond distances ranging from 2.80–2.93 Å. In the third Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr, one Au, and six In atoms. The Au–Au bond length is 2.90 Å. There are a spread of Au–In bond distances ranging from 2.84–2.97 Å. In the fourth Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Au–In bond distances ranging from 2.82–2.99 Å. In the fifth Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Au–In bond distances ranging from 2.80–3.07 Å. In the sixth Au site, Au is bonded in a 7-coordinate geometry to two equivalent Sr and five In atoms. There are a spread of Au–In bond distances ranging from 2.76–2.97 Å. In the seventh Au site, Au is bonded in a 7-coordinate geometry to two equivalent Sr and five In atoms. There are a spread of Au–In bond distances ranging from 2.75–2.98 Å. In the eighth Au site, Au is bonded in a 7-coordinate geometry to two equivalent Sr and five In atoms. There are a spread of Au–In bond distances ranging from 2.76–3.00 Å. In the ninth Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr, one Au, and six In atoms. The Au–Au bond length is 2.98 Å. There are a spread of Au–In bond distances ranging from 2.77–3.20 Å. In the tenth Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr and six In atoms. There are a spread of Au–In bond distances ranging from 2.80–3.11 Å. In the eleventh Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr, one Au, and six In atoms. The Au–Au bond length is 2.98 Å. There are a spread of Au–In bond distances ranging from 2.83–3.32 Å. In the twelfth Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Au–In bond distances ranging from 2.82–3.38 Å. In the thirteenth Au site, Au is bonded in a 4-coordinate geometry to two equivalent Sr, two Au, and four In atoms. There are two shorter (2.87 Å) and two longer (2.98 Å) Au–In bond lengths. In the fourteenth Au site, Au is bonded in a 4-coordinate geometry to one Au and four In atoms. There are two shorter (2.93 Å) and two longer (2.97 Å) Au–In bond lengths. In the fifteenth Au site, Au is bonded in a distorted square co-planar geometry to two Au and four In atoms. There are two shorter (2.88 Å) and two longer (2.98 Å) Au–In bond lengths. There are seventeen inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Au atoms. In the second In site, In is bonded in a 5-coordinate geometry to five Au atoms. In the third In site, In is bonded in a 5-coordinate geometry to five Au atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to five Au atoms. In the fifth In site, In is bonded to two equivalent Sr and four Au atoms to form distorted InSr2Au4 tetrahedra that share edges with four InSr2Au4 tetrahedra and faces with two equivalent InSrAu4 tetrahedra. In the sixth In site, In is bonded to four Au atoms to form a mixture of distorted edge and corner-sharing InAu4 tetrahedra. In the seventh In site, In is bonded to one Sr and four Au atoms to form distorted InSrAu4 tetrahedra that share corners with three InSrAu4 tetrahedra and faces with two equivalent InSr2Au4 tetrahedra. In the eighth In site, In is bonded to four Au atoms to form a mixture of distorted edge and corner-sharing InAu4 tetrahedra. In the ninth In site, In is bonded in a 4-coordinate geometry to two equivalent Sr and four Au atoms. In the tenth In site, In is bonded in a 6-coordinate geometry to six Au atoms. In the eleventh In site, In is bonded in a 6-coordinate geometry to six Au atoms. In the twelfth In site, In is bonded in a 6-coordinate geometry to one Sr and six Au atoms. In the thirteenth In site, In is bonded to one Sr and four Au atoms to form distorted InSrAu4 tetrahedra that share corners with six InAu4 tetrahedra and edges with two equivalent InSr2Au4 tetrahedra. In the fourteenth In site, In is bonded in a 4-coordinate geometry to four Au atoms. In the fifteenth In site, In is bonded in a 10-coordinate geometry to six Au atoms. In the sixteenth In site, In is bonded in a 5-coordinate geometry to six Au atoms. In the seventeenth In site, In is bonded in a 10-coordinate geometry to one Sr and six Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20P12Br(ClO16)3 by Materials Project

Sr20P12Br(O16Cl)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.92 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a 8-coordinate geometry to six O and two Cl atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.98 Å. There are one shorter (3.13 Å) and one longer (3.14 Å) Sr–Cl bond lengths. In the sixth Sr site, Sr is bonded in a 3-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.45–2.97 Å. The Sr–Br bond length is 3.16 Å. The Sr–Cl bond length is 3.15 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. Br is bonded to six equivalent Sr atoms to form BrSr6 octahedra that share faces with two equivalent ClSr6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to six Sr atoms to form ClSr6 octahedra that share a faceface with one BrSr6 octahedra and a faceface with one ClSr6 octahedra. In the second Cl site, Cl is bonded to six equivalent Sr atoms to form face-sharing ClSr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20P12Br3O48F by Materials Project

Sr20P12O48Br3F crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.59 Å) and three longer (2.93 Å) Sr–O bond lengths. 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 2.58–2.96 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 2.59–2.92 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.59 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a 3-coordinate geometry to six O and two Br atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.06 Å. There are one shorter (3.18 Å) and one longer (3.21 Å) Sr–Br bond lengths. In the sixth Sr site, Sr is bonded in a 8-coordinate geometry to six O, one Br, and one F atom. There are a spread of Sr–O bond distances ranging from 2.48–3.08 Å. The Sr–Br bond length is 3.12 Å. The Sr–F bond length is 3.07 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. There are two inequivalent Br sites. In the first Br site, Br is bonded to six Sr atoms to form BrSr6 octahedra that share a faceface with one BrSr6 octahedra and a faceface with one FSr6 octahedra. In the second Br site, Br is bonded to six equivalent Sr atoms to form face-sharing BrSr6 octahedra. F is bonded to six equivalent Sr atoms to form FSr6 octahedra that share faces with two equivalent BrSr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14Al8Ge3 by Materials Project

Sr14Al8Ge3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are seven inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to two Al and three equivalent Ge atoms. There are one shorter (3.43 Å) and one longer (3.44 Å) Sr–Al bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.29–3.35 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to three Al and two equivalent Ge atoms. There are a spread of Sr–Al bond distances ranging from 3.50–3.59 Å. There are one shorter (3.29 Å) and one longer (3.73 Å) Sr–Ge bond lengths. In the third Sr site, Sr is bonded to three Al and one Ge atom to form distorted SrAl3Ge tetrahedra that share a cornercorner with one SrGe6 octahedra and corners with two equivalent SrAl3Ge tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sr–Al bond distances ranging from 3.32–3.57 Å. The Sr–Ge bond length is 3.42 Å. In the fourth Sr site, Sr is bonded in a 6-coordinate geometry to five Al and one Ge atom. There are a spread of Sr–Al bond distances ranging from 3.36–3.55 Å. The Sr–Ge bond length is 3.28 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent Al and three equivalent Ge atoms. All Sr–Al bond lengths are 3.47 Å. All Sr–Ge bond lengths are 3.32 Å. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to six equivalent Al atoms. All Sr–Al bond lengths are 3.74 Å. In the seventh Sr site, Sr is bonded to six equivalent Ge atoms to form distorted corner-sharing SrGe6 octahedra. All Sr–Ge bond lengths are 3.54 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Sr and three Al atoms. There are two shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to six Sr and three Al atoms. There are two shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. In the fourth Al site, Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. Ge is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Fe7CoO20 by Materials Project

Sr8Fe7CoO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.93 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.96 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.96 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.92 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.92 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.96 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.94 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.92 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.93 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.95 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.92 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.92 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.97 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.91 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.92 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.92 Å. In the twenty-fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.92 Å. In the twenty-sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.92 Å. In the twenty-seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.92 Å. In the twenty-eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.92 Å. In the twenty-ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. In the thirtieth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.92 Å. In the thirty-first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.92 Å. In the thirty-second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.96 Å. There are twenty-eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.24 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 1.97–2.25 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Fe–O bond distances ranging from 1.98–2.23 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 2.00–2.25 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 1.97–2.24 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 1.97–2.24 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Fe–O bond distances ranging from 1.85–1.95 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Fe–O bond distances ranging from 1.90–1.94 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the twenty-first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the twenty-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Co2(CuO4)6 by Materials Project

Ba3Sr5Co2(CuO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.87 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 four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.80 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 BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.82 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.82 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.84 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.88–1.98 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is three shorter (1.97 Å) and three longer (1.98 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.03 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 three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the third O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded to two Ba, two Sr, and two equivalent Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBa3SrCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–63°. 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 ten OBa2Sr2CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the sixth 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 OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the seventh O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with four OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the eighth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two equivalent Co atoms. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Cu atoms. In the tenth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–64°. 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 twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the fourteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. 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 to two Ba, two Sr, one Co, and one Cu atom to form a mixture of distorted face, edge, and corner-sharing OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca3Fe2(CoO4)6 by Materials Project

Sr5Ca3Fe2(CoO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm 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 four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 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 CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.77 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.56–2.78 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.54–2.78 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.56–2.79 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–2.05 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.82–2.06 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the second O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr3CaFe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with six OSr3CaCo2 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, one Fe, and one Co atom. In the fourth 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 six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fifth 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 OSr4FeCo octahedra, and faces with six OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the seventh O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with sixteen OSr3CaFe2 octahedra, edges with four OSr4FeCo octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms. In the ninth O site, O is bonded to three Sr, one Ca, and two equivalent Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with eighteen OSr2Ca2Fe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with two equivalent OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with eighteen OSr3CaFe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with two equivalent OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with six OSr2Ca2Co2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with six OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 6–62°. In the twelfth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with six OSr3CaCo2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with six OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 6–62°. In the thirteenth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two equivalent Co atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two equivalent Co atoms. In the fifteenth 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 OSr3CaFe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2(PPd)3 by Materials Project

Sr2(PdP)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.28–3.31 Å. There are four shorter (3.22 Å) and two longer (3.32 Å) Sr–P bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Pd and eight P atoms. There are a spread of Sr–Pd bond distances ranging from 3.16–3.30 Å. There are four shorter (3.20 Å) and four longer (3.23 Å) Sr–P bond lengths. In the third Sr site, Sr is bonded in a 2-coordinate geometry to six Pd and eight P atoms. There are a spread of Sr–Pd bond distances ranging from 3.16–3.28 Å. There are four shorter (3.21 Å) and four longer (3.22 Å) Sr–P bond lengths. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.26–3.28 Å. There are four shorter (3.21 Å) and two longer (3.29 Å) Sr–P bond lengths. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.40 Å) and two longer (2.43 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Sr and four P atoms. There are two shorter (2.48 Å) and two longer (2.53 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner and face-sharing PdSr4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 3.01 Å. All Pd–P bond lengths are 2.53 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Sr and four P atoms. There are two shorter (2.48 Å) and two longer (2.53 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded to four equivalent Sr and four equivalent P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. All Pd–P bond lengths are 2.52 Å. In the seventh Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner and face-sharing PdSr4P4Pd4 cuboctahedra. All Pd–P bond lengths are 2.55 Å. In the eighth Pd site, Pd is bonded to four equivalent Sr and four equivalent P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. All Pd–P bond lengths are 2.54 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sr and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Sr and five Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Pd, and one P atom. The P–P bond length is 2.27 Å. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Pd, and one P atom. The P–P bond length is 2.28 Å. In the fifth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom. In the sixth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Mg by Materials Project

Sr5Mg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to five Sr and two equivalent Mg atoms. There are a spread of Sr–Sr bond distances ranging from 4.10–4.29 Å. Both Sr–Mg bond lengths are 3.63 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to three Sr and two equivalent Mg atoms. There are one shorter (3.92 Å) and two longer (3.99 Å) Sr–Sr bond lengths. Both Sr–Mg bond lengths are 3.61 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to four Sr and two equivalent Mg atoms. There are two shorter (4.05 Å) and two longer (4.38 Å) Sr–Sr bond lengths. Both Sr–Mg bond lengths are 3.79 Å. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to eight Sr atoms. Both Sr–Sr bond lengths are 4.10 Å. In the fifth Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form a mixture of distorted face and corner-sharing SrSr10Mg2 cuboctahedra. Both Sr–Sr bond lengths are 4.41 Å. Both Sr–Mg bond lengths are 3.98 Å. Mg is bonded in a distorted body-centered cubic geometry to eight Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2(PPd)3 by Materials Project

Sr2(PdP)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.27–3.31 Å. There are four shorter (3.19 Å) and two longer (3.39 Å) Sr–P bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six Pd and eight P atoms. There are a spread of Sr–Pd bond distances ranging from 3.21–3.28 Å. There are four shorter (3.18 Å) and four longer (3.20 Å) Sr–P bond lengths. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Pd and eight P atoms. There are a spread of Sr–Pd bond distances ranging from 3.20–3.28 Å. There are four shorter (3.18 Å) and four longer (3.20 Å) Sr–P bond lengths. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.26–3.30 Å. There are four shorter (3.19 Å) and two longer (3.36 Å) Sr–P bond lengths. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.41 Å) and two longer (2.46 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Sr and four P atoms. There are two shorter (2.50 Å) and two longer (2.52 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.43 Å) and two longer (2.47 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdSr4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.99 Å. All Pd–P bond lengths are 2.52 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Sr and four P atoms. There are two shorter (2.50 Å) and two longer (2.52 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdSr4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.99 Å. All Pd–P bond lengths are 2.52 Å. In the seventh Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdSr4P4Pd4 cuboctahedra. All Pd–P bond lengths are 2.56 Å. In the eighth Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdSr4P4Pd4 cuboctahedra. All Pd–P bond lengths are 2.55 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sr and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Sr and five Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Pd, and one P atom. The P–P bond length is 2.21 Å. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Pd, and one P atom. The P–P bond length is 2.21 Å. In the fifth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom. In the sixth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAgGe by Materials Project

SrAgGe crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Ag and six Ge atoms. There are a spread of Sr–Ag bond distances ranging from 3.30–3.38 Å. There are a spread of Sr–Ge bond distances ranging from 3.21–3.49 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to five Ag and seven Ge atoms. There are a spread of Sr–Ag bond distances ranging from 3.21–3.32 Å. There are a spread of Sr–Ge bond distances ranging from 3.30–3.48 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Ag and six Ge atoms. There are a spread of Sr–Ag bond distances ranging from 3.27–3.56 Å. There are a spread of Sr–Ge bond distances ranging from 3.31–3.48 Å. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to six Ag and six Ge atoms. There are a spread of Sr–Ag bond distances ranging from 3.28–3.54 Å. There are a spread of Sr–Ge bond distances ranging from 3.34–3.51 Å. In the fifth Sr site, Sr is bonded in a 12-coordinate geometry to seven Ag and five Ge atoms. There are a spread of Sr–Ag bond distances ranging from 3.20–3.95 Å. There are a spread of Sr–Ge bond distances ranging from 3.26–3.80 Å. There are five inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Sr, one Ag, and three Ge atoms. The Ag–Ag bond length is 2.96 Å. There are two shorter (2.72 Å) and one longer (3.19 Å) Ag–Ge bond lengths. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Sr, one Ag, and three Ge atoms. There are two shorter (2.74 Å) and one longer (3.24 Å) Ag–Ge bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Sr, one Ag, and three Ge atoms. The Ag–Ag bond length is 2.86 Å. There are two shorter (2.68 Å) and one longer (3.15 Å) Ag–Ge bond lengths. In the fourth Ag site, Ag is bonded in a 10-coordinate geometry to six Sr and four Ge atoms. There are a spread of Ag–Ge bond distances ranging from 2.69–3.25 Å. In the fifth Ag site, Ag is bonded in a 9-coordinate geometry to six Sr, one Ag, and two equivalent Ge atoms. Both Ag–Ge bond lengths are 2.68 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sr and three Ag atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Sr, three Ag, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Sr, three Ag, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to six Sr, three Ag, and one Ge atom. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six Sr, three Ag, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Co5(CuO8)3 by Materials Project

BaSr7Co5(CuO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm 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 three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.83 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 three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent 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 Sr–O bond distances ranging from 2.71–2.77 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 three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.79 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 three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 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 three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.81 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.98 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 equivalent 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 1.85–1.97 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, 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 1.84–2.05 Å. In the fourth 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 1.88–2.03 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.01 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, 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 1.95–2.02 Å. There are fourteen inequivalent O sites. In the first 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 sixteen OSr4CoCu octahedra and faces with eight OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. 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, and two Co atoms. In the fourth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the sixth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the seventh 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 four OSr4CoCu octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the eighth 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 four OSr4Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the tenth 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 sixteen OBaSr3CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the eleventh O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four OSr4Cu2 octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with four OSr4CoCu octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four OBaSr3Cu2 octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourteenth O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with four OBaSr3CoCu 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 Sr3Ca5Fe5(CoO8)3 by Materials Project

Sr3Ca5Fe5(CoO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 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 four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four 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. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.74 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.75 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.75 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.73 Å. In the fifth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.74 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.94 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.88–1.91 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the second O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSr2Ca2FeCo octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Sr, two Ca, and two Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with twelve OSr2Ca2Fe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the sixth O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with two equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the eighth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with two equivalent OSrCa3FeCo octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the ninth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with eighteen OSr2Ca2FeCo octahedra, edges with four OSr3CaFeCo octahedra, and faces with three OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form distorted OSr3CaFeCo octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with four OSr3CaFe2 octahedra, and faces with six OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded in a distorted linear geometry to four Ca and two Fe atoms. In the twelfth O site, O is bonded in a distorted linear geometry to four Ca, one Fe, and one Co atom. 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 sixteen OSr2Ca2Fe2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with four OSr3CaFeCo octahedra, and faces with seven OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifteenth O site, O is bonded in a distorted linear geometry to four Ca and two Fe atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the eighteenth O site, O is bonded to two Sr, two Ca, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the nineteenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the twentieth O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-first O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the twenty-second O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with fourteen OSr2Ca2FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-third O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with ten OSr2Ca2FeCo octahedra and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-fourth O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaFe5(CoO8)3 by Materials Project

Sr7CaFe5(CoO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm 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 three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 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 2.73–2.79 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 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 2.72–2.77 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with 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 2.72–2.79 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 three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 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 three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.74 Å. There are four 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 are a spread of Fe–O bond distances ranging from 1.94–1.97 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 equivalent CoO6 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 1.92–2.01 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, 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 1.93–1.97 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 equivalent 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 1.92–2.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four 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 Co–O bond distances ranging from 1.88–1.94 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 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 Co–O bond distances ranging from 1.86–1.95 Å. There are fourteen 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 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, and two Fe atoms. In the fourth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with eight OSr4Fe2 octahedra and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. 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 OSr4Fe2 octahedra, edges with two equivalent OSr4Co2 octahedra, and faces with five OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with eight OSr3CaCo2 octahedra, edges with four OSr4FeCo octahedra, and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. 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 to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with sixteen OSr3CaCo2 octahedra, edges with four equivalent OSr4FeCo octahedra, and faces with two equivalent OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the twelfth 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 four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the thirteenth 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 six OSr4FeCo octahedra and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourteenth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with ten OSr4FeCo octahedra, edges with four equivalent OSr4FeCo octahedra, and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗