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DOE OSTI2020

Materials Data on Sr8Fe4Co4O23 by Materials Project

Sr8Co4Fe4O23 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.90 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, faces with four equivalent FeO6 octahedra, and faces with two equivalent CoO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.64–2.93 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to five O atoms to form CoO5 square pyramids that share corners with four equivalent FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is four shorter (1.86 Å) and one longer (1.87 Å) Co–O bond length. 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 equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.94 Å) Co–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Sr, one Fe, and one Co atom. In the second O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the third O site, O is bonded to four Sr, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Co atoms. In the fifth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra and faces with eight equivalent OSr4FeCo octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Co2O9 by Materials Project

Sr3Co2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.81 Å. In the second Sr site, Sr is bonded to twelve O atoms to form a mixture of face and corner-sharing SrO12 cuboctahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.94 Å. Co is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.90–2.59 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Co atoms. In the second O site, O is bonded to four equivalent Sr, one Co, and one O atom to form a mixture of distorted edge and corner-sharing OSr4CoO octahedra. The corner-sharing octahedra tilt angles range from 1–25°. The O–O bond length is 1.36 Å. In the third O site, O is bonded in a linear geometry to one Sr and one O atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Co atoms. In the fifth O site, O is bonded to four equivalent Sr and two equivalent Co atoms to form a mixture of distorted edge and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Th by Materials Project

Sr3Th is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Th atoms to form distorted SrSr8Th4 cuboctahedra that share corners with twelve equivalent SrSr8Th4 cuboctahedra, edges with eight equivalent ThSr12 cuboctahedra, edges with sixteen SrSr8Th4 cuboctahedra, faces with four equivalent ThSr12 cuboctahedra, and faces with fourteen SrSr8Th4 cuboctahedra. There are four shorter (4.00 Å) and four longer (4.07 Å) Sr–Sr bond lengths. All Sr–Th bond lengths are 4.00 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Th atoms to form SrSr8Th4 cuboctahedra that share corners with four equivalent SrSr8Th4 cuboctahedra, corners with eight equivalent ThSr12 cuboctahedra, edges with twenty-four SrSr8Th4 cuboctahedra, faces with six equivalent ThSr12 cuboctahedra, and faces with twelve SrSr8Th4 cuboctahedra. All Sr–Th bond lengths are 4.07 Å. Th is bonded to twelve Sr atoms to form ThSr12 cuboctahedra that share corners with four equivalent ThSr12 cuboctahedra, corners with eight equivalent SrSr8Th4 cuboctahedra, edges with eight equivalent ThSr12 cuboctahedra, edges with sixteen equivalent SrSr8Th4 cuboctahedra, faces with four equivalent ThSr12 cuboctahedra, and faces with fourteen SrSr8Th4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Eu by Materials Project

Sr3Eu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Eu atoms to form SrSr8Eu4 cuboctahedra that share corners with twelve equivalent SrSr8Eu4 cuboctahedra, edges with eight equivalent EuSr12 cuboctahedra, edges with sixteen SrSr8Eu4 cuboctahedra, faces with four equivalent EuSr12 cuboctahedra, and faces with fourteen SrSr8Eu4 cuboctahedra. There are four shorter (4.22 Å) and four longer (4.23 Å) Sr–Sr bond lengths. All Sr–Eu bond lengths are 4.22 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Eu atoms to form SrSr8Eu4 cuboctahedra that share corners with four equivalent SrSr8Eu4 cuboctahedra, corners with eight equivalent EuSr12 cuboctahedra, edges with twenty-four SrSr8Eu4 cuboctahedra, faces with six equivalent EuSr12 cuboctahedra, and faces with twelve SrSr8Eu4 cuboctahedra. All Sr–Eu bond lengths are 4.23 Å. Eu is bonded to twelve Sr atoms to form EuSr12 cuboctahedra that share corners with four equivalent EuSr12 cuboctahedra, corners with eight equivalent SrSr8Eu4 cuboctahedra, edges with eight equivalent EuSr12 cuboctahedra, edges with sixteen equivalent SrSr8Eu4 cuboctahedra, faces with four equivalent EuSr12 cuboctahedra, and faces with fourteen SrSr8Eu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LiGe3 by Materials Project

LiSr2Ge3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to one Sr and five Ge atoms. The Li–Sr bond length is 3.46 Å. There are a spread of Li–Ge bond distances ranging from 2.81–2.94 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.10–3.34 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to one Li and nine Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.32–3.54 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, five Sr, and two Ge atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, five Sr, and two Ge atoms. The Ge–Ge bond length is 2.62 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms. The Ge–Ge bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Tl(FeO4)2 by Materials Project

TlSr3Fe2O8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.83 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, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.83 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Fe–O bond distances ranging from 1.94–2.26 Å. Tl is bonded in a see-saw-like geometry to four O atoms. There are two shorter (2.14 Å) and two longer (2.35 Å) Tl–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded to four equivalent Sr, one Fe, and one Tl atom to form distorted OSr4TlFe octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4TlFe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. In the fifth O site, O is bonded in a see-saw-like geometry to two equivalent Sr and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr4(FeO3)5 by Materials Project

BaSr4(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) Sr–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two equivalent Fe atoms to form distorted OBa4Fe2 octahedra that share corners with twenty OBa4Fe2 octahedra, edges with four equivalent OBa4Fe2 octahedra, and faces with eight equivalent OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the third O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Fe atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with eighteen OSr4Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with six OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3W by Materials Project

Sr3W is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sr and four equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing SrSr4W4 tetrahedra. All Sr–Sr bond lengths are 3.58 Å. All Sr–W bond lengths are 3.58 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent W atoms. All Sr–W bond lengths are 4.13 Å. W is bonded in a distorted body-centered cubic geometry to fourteen Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La by Materials Project

LaSr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent La atoms. All Sr–Sr bond lengths are 3.97 Å. All Sr–La bond lengths are 3.97 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent La atoms. All Sr–La bond lengths are 4.59 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Nb by Materials Project

Sr3Nb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sr and four equivalent Nb atoms to form distorted SrSr4Nb4 cuboctahedra that share corners with eight equivalent NbSr12 cuboctahedra, corners with sixteen SrSr4Nb4 cuboctahedra, edges with four equivalent NbSr12 cuboctahedra, edges with sixteen SrSr4Nb4 cuboctahedra, and faces with six equivalent SrSr4Nb4 cuboctahedra. All Sr–Sr bond lengths are 3.80 Å. All Sr–Nb bond lengths are 3.80 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Nb atoms to form SrSr8Nb4 cuboctahedra that share corners with eight equivalent NbSr12 cuboctahedra, corners with twenty SrSr4Nb4 cuboctahedra, edges with sixteen SrSr4Nb4 cuboctahedra, faces with four equivalent SrSr8Nb4 cuboctahedra, and faces with six equivalent NbSr12 cuboctahedra. All Sr–Nb bond lengths are 3.92 Å. Nb is bonded to twelve Sr atoms to form NbSr12 cuboctahedra that share corners with four equivalent NbSr12 cuboctahedra, corners with twenty-four SrSr4Nb4 cuboctahedra, edges with eight equivalent SrSr4Nb4 cuboctahedra, edges with eight equivalent NbSr12 cuboctahedra, faces with four equivalent NbSr12 cuboctahedra, and faces with six equivalent SrSr8Nb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La3Fe4CoO15 by Materials Project

Sr2La3Fe4CoO15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.86 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.82 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.79 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.72 Å) and six longer (2.76 Å) La–O bond lengths. 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 three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is three shorter (1.94 Å) and three longer (2.00 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There is three shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.92 Å) and three longer (1.97 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is three shorter (1.94 Å) and three longer (2.00 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Sr, three La, and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, two La, and two Fe atoms. In the third O site, O is bonded to two Sr, two equivalent La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fourth O site, O is bonded in a distorted linear geometry to one Sr, three La, and two Fe atoms. In the fifth O site, O is bonded to two equivalent Sr, two La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Mn2CuO9 by Materials Project

Sr4Mn2CuO9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.75 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 2.45–2.91 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 2.48–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.89 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.06 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.00 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.03 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.78 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.01 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.11 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.03 Å. There are six inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.84–2.07 Å. In the fourth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.06 Å. In the fifth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.07 Å. In the sixth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.03 Å. In the third Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.02 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the tenth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. In the thirteenth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eight Sr and four equivalent Mg atoms. There are a spread of Sr–Sr bond distances ranging from 3.85–4.22 Å. All Sr–Mg bond lengths are 3.85 Å. In the second Sr site, Sr is bonded to six equivalent Sr and six equivalent Mg atoms to form a mixture of edge and face-sharing SrSr6Mg6 cuboctahedra. All Sr–Mg bond lengths are 3.97 Å. Mg is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Th by Materials Project

Sr3Th is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Th atoms. All Sr–Sr bond lengths are 3.88 Å. All Sr–Th bond lengths are 3.88 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent Th atoms. All Sr–Th bond lengths are 4.48 Å. Th is bonded in a distorted body-centered cubic geometry to fourteen Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg3Al by Materials Project

Sr2Mg3Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to nine Mg and three equivalent Al atoms. There are six shorter (3.69 Å) and three longer (3.70 Å) Sr–Mg bond lengths. All Sr–Al bond lengths are 3.64 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to nine Mg and three equivalent Al atoms. There are three shorter (3.67 Å) and six longer (3.71 Å) Sr–Mg bond lengths. All Sr–Al bond lengths are 3.67 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Sr, four equivalent Mg, and two equivalent Al atoms to form distorted MgSr6Mg4Al2 cuboctahedra that share corners with four equivalent AlSr6Mg6 cuboctahedra, corners with fourteen MgSr6Mg4Al2 cuboctahedra, edges with six MgSr6Mg4Al2 cuboctahedra, faces with six equivalent AlSr6Mg6 cuboctahedra, and faces with twelve MgSr6Mg4Al2 cuboctahedra. There are two shorter (3.10 Å) and two longer (3.14 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.06 Å. In the second Mg site, Mg is bonded to six Sr, four equivalent Mg, and two equivalent Al atoms to form MgSr6Mg4Al2 cuboctahedra that share corners with four equivalent AlSr6Mg6 cuboctahedra, corners with fourteen MgSr6Mg4Al2 cuboctahedra, edges with six MgSr6Mg4Al2 cuboctahedra, faces with six equivalent AlSr6Mg6 cuboctahedra, and faces with twelve MgSr6Mg4Al2 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. Both Mg–Al bond lengths are 3.27 Å. Al is bonded to six Sr and six Mg atoms to form AlSr6Mg6 cuboctahedra that share corners with three equivalent AlSr6Mg6 cuboctahedra, corners with twelve MgSr6Mg4Al2 cuboctahedra, edges with six equivalent AlSr6Mg6 cuboctahedra, a faceface with one AlSr6Mg6 cuboctahedra, and faces with eighteen MgSr6Mg4Al2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Yb4(CdSb2)5 by Materials Project

Sr6Yb4(CdSb2)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.87 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three YbSb5 square pyramids, corners with four equivalent SrSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.86 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three YbSb5 square pyramids, corners with four equivalent SrSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.32–3.86 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the fifth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the seventh Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with five YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one SrSb5 square pyramid. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.93 Å. In the eighth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form distorted SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three SrSb5 square pyramids, corners with four equivalent YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one SrSb5 square pyramid. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Sr–Sb bond distances ranging from 3.34–3.94 Å. In the ninth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, a cornercorner with one SrSb5 square pyramid, corners with six YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.87 Å. In the tenth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the eleventh Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form SrSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, edges with two YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Sr–Sb bond distances ranging from 3.26–3.30 Å. In the twelfth Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form SrSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, edges with two YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Sr–Sb bond distances ranging from 3.26–3.30 Å. There are eight inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the second Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with two equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Yb–Sb bond distances ranging from 3.19–3.24 Å. In the third Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four SrSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two SrSb5 square pyramids, edges with two equivalent YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Yb–Sb bond distances ranging from 3.17–3.24 Å. In the fourth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with two equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.25 Å. In the fifth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the sixth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the seventh Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.17 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the eighth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.17 Å) and four longer (3.25 Å) Yb–Sb bond lengths. There are ten inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent YbSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, and edges with four YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Cd–Sb bond distances ranging from 2.88–2.99 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, and edges with four YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Cd–Sb bond distances ranging from 2.88–2.99 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, and edges with two equivalent YbSb5 square pyramids. The corner-sharing octahedra til

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Cr by Materials Project

Sr3Cr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Cr atoms to form distorted SrSr8Cr4 cuboctahedra that share corners with twelve equivalent SrSr8Cr4 cuboctahedra, edges with eight equivalent CrSr12 cuboctahedra, edges with sixteen SrSr8Cr4 cuboctahedra, faces with four equivalent CrSr12 cuboctahedra, and faces with fourteen SrSr8Cr4 cuboctahedra. There are four shorter (3.90 Å) and four longer (3.93 Å) Sr–Sr bond lengths. All Sr–Cr bond lengths are 3.90 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Cr atoms to form distorted SrSr8Cr4 cuboctahedra that share corners with four equivalent SrSr8Cr4 cuboctahedra, corners with eight equivalent CrSr12 cuboctahedra, edges with twenty-four SrSr8Cr4 cuboctahedra, faces with six equivalent CrSr12 cuboctahedra, and faces with twelve SrSr8Cr4 cuboctahedra. All Sr–Cr bond lengths are 3.93 Å. Cr is bonded to twelve Sr atoms to form CrSr12 cuboctahedra that share corners with four equivalent CrSr12 cuboctahedra, corners with eight equivalent SrSr8Cr4 cuboctahedra, edges with eight equivalent CrSr12 cuboctahedra, edges with sixteen equivalent SrSr8Cr4 cuboctahedra, faces with four equivalent CrSr12 cuboctahedra, and faces with fourteen SrSr8Cr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr12Y4Fe8Co8O43 by Materials Project

Sr12Y4Fe8Co8O43 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.93 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.89 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.93 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.92 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.90 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.93 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.23 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.68 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.62 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.62 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.67 Å. There are 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, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Fe–O bond distances ranging from 1.97–2.24 Å. There are eight inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.83–1.92 Å. In the fourth Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. In the fifth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with two FeO6 octahedra, corners with two equivalent CoO5 square pyramids, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the sixth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two FeO6 octahedra, corners with two equivalent CoO5 square pyramids, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Co–O bond distances ranging from 1.92–2.09 Å. In the seventh Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.86–2.18 Å. In the eighth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Co–O bond distances ranging from 1.85–2.24 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to two Y3+ and one O2- atom. The O–O bond length is 1.48 Å. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded to three Sr2+, one Y3+, and two Fe3+ atoms to form distorted OSr3YFe2 octahedra that share a cornercorner with one OY2Co2 tetrahedra and an edgeedge with one OSr4Co2 octahedra. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one

36 MATERIALS SCIENCE↗