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DOE OSTI2020

Materials Data on Sr4Sn9Au7 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaAl8H24(C2O11)4 by Materials Project

Sr3CaAl8H16(CO5)8(H2O)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of four water molecules and one Sr3CaAl8H16(CO5)8 framework. In the Sr3CaAl8H16(CO5)8 framework, there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.92 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.92 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.92 Å. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.91 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the second Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. In the third Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.95 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fourteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the sixteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Sr, two equivalent Al, and one H atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Sr, two equivalent Al, and one H atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Sr, two equivalent Al, and one H atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ca, two equivalent Al, and one H atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one C atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Sr, one Al, and one C atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Al, and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Sr, one Al, and one C atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one Sr, two equivalent Ca, and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three Sr and one C atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two equivalent Sr, one Ca, and one C atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one C atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one C atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3NdTaAl3O12 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Mg by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Al2P(O2F5)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La18AlSi11O52 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrIn6Cu7 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrI2O by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3U6O28 by Materials Project

Sr3U6O28 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 in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.72 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.98 Å. In the third Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.69 Å. There are six inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.88–2.23 Å. In the second U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.88–2.23 Å. In the third U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.88–2.67 Å. In the fourth U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.88–2.67 Å. In the fifth U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.88–2.23 Å. In the sixth U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.88–2.24 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Sr and one U atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Sr and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Sr and one U atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Sr and one U atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr and one U atom. In the seventh O site, O is bonded in a trigonal planar geometry to three U atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three U atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to three U atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to three U atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three U atoms. In the sixteenth O site, O is bonded in a trigonal planar geometry to three U atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.32 Å) O–O bond length. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one O atom. The O–O bond length is 1.32 Å. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one O atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the twenty-first O site, O is bonded in a single-bond geometry to one O atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two Sr and one U atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Sr and one U atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one U atom. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to one Sr and one U atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Sr and one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr24Ta8O43 by Materials Project

Sr24Ta8O43 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form SrO5 square pyramids that share corners with three equivalent TaO6 octahedra and corners with two equivalent TaO5 square pyramids. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Sr–O bond distances ranging from 2.33–2.59 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.63 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. In the fifth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with three equivalent TaO6 octahedra and corners with two equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Sr–O bond distances ranging from 2.36–2.73 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.96 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.03 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. In the ninth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with five TaO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.75 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 2.53–3.17 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Sr–O bond distances ranging from 2.38–2.81 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.14 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Sr–O bond distances ranging from 2.36–2.71 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.74 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.18 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. In the eighteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Sr–O bond distances ranging from 2.39–2.75 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the twentieth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, an edgeedge with one SrO7 pentagonal bipyramid, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Sr–O bond distances ranging from 2.34–2.74 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.96 Å. In the twenty-second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.50–2.71 Å. In the twenty-third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 square pyramids, corners with three equivalent TaO5 trigonal bipyramids, and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.39–2.69 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.70 Å. There are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with three equivalent SrO6 pentagonal pyramids and corners with two equivalent SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.91–2.08 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.99–2.05 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with five SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.90–2.01 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with three equivalent SrO6 pentagonal pyramids and corners with two equivalent SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.02 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO6 pentagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.98–2.08 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO6 pentagonal pyramids and a faceface with one SrO7 pentagonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.95–2.08 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids and edges with two equivalent SrO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Ta+4.75+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ta+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4Ta square pyramids. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-first O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted edge and corner-sharing OSr4Ta square pyramids. In the thirty-second O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4Ta square pyramids. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one Ta+4.75+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ca4FeCo7O24 by Materials Project

Sr4Ca4FeCo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm 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 CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 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 equivalent SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.82 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.81 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 SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.60–2.82 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.80 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 equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.80 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–2.04 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.79–1.97 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 1.76–2.05 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 four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.82–2.02 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is five shorter (1.89 Å) and one longer (1.92 Å) Co–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. 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 fourteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the third O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSr2Ca2FeCo octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. 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 fourteen OSr2Ca2FeCo octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth 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 four OSr2Ca2Co2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the seventh O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSr2Ca2FeCo octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the eighth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2FeCo octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the tenth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Co atoms. In the eleventh O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the twelfth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with sixteen OSr2Ca2FeCo octahedra and faces with eight OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr6Co3(CuO4)5 by Materials Project

Ba2Sr6Co3(CuO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.89 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.92 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.03 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.96 Å. There are twenty-four 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 2.52–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.96 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.05 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 2.54–3.25 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 2.52–2.99 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 2.56–3.18 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 2.53–3.25 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 2.51–3.00 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 2.52–3.23 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.99 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.83 Å. In the thirteenth 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 2.49–3.22 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.03 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.99 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.89 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.05 Å. In the eighteenth 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 2.47–3.20 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.97 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.07 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.02 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.04 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.89 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.08 Å. There are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 1.82–2.44 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.91–2.47 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, a cornercorner with one CoO5 square pyramid, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.81–2.40 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.86–2.18 Å. In the fifth Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.82–2.10 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.84–2.30 Å. In the seventh Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with three CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.82–2.16 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.86–2.22 Å. In the ninth Co4+ site, Co4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.60 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.84–2.25 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.82–2.32 Å. In the twelfth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 1.86–2.27 Å. There are twenty inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.24 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Cu–O bond distances ranging from 1.98–2.19 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.43 Å. In the fourth Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Cu–O bond distances ranging from 1.96–2.18 Å. In the fifth Cu+2.40+ site, Cu+2.40+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Cu–O bond distances ranging from 1.85–1.93 Å. In the sixth Cu+2.40+ site, Cu+2.40+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Cu–O bond distances ranging from 1.85–1.91 Å. In the seventh Cu+2.40+ site, Cu+2.40+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with two CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaCo3CuO10 by Materials Project

Sr3CaCo3CuO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.04 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 2.50–2.97 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 2.42–3.12 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 2.48–3.11 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 2.46–3.07 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 2.47–3.10 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 2.46–3.03 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.09 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.18 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.92 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.00 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.00 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.99 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.06 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.96 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.10 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.10 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.04 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.05 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.83 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.91 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.96 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.99 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.85 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.76 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.63 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.71 Å. There are twenty-four inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.86–2.20 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Co–O bond distances ranging from 1.88–2.37 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.95–2.15 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.89–2.20 Å. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.95–2.13 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Co–O bond distances ranging from 1.89–2.20 Å. In the seventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the eighth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.87–2.24 Å. In the ninth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Co–O bond distances ranging from 1.94–2.24 Å. In the tenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Co–O bond distances ranging from 1.89–2.34 Å. In the eleventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.90–2.19 Å. In the twelfth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Co–O bond distances ranging from 1.84–2.38 Å. In the thirteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.93–2.42 Å. In the fourteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Co–O bond distances ranging from 1.92–2.41 Å. In the fifteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.85–2.21 Å. In the sixteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.90–2.43 Å. In the seventeenth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Co–O bond distances ranging from 1.81–1.92 Å. In the eighteenth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. In the nineteenth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Co–O bond distances ranging from 1.77–1.92 Å. In the twentieth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Co–O bond distances r

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4CoCu7O24 by Materials Project

Ba4Sr4CoCu7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm 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 SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.87 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 equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.87 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 equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.86 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.83 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 equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 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 BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.83 Å. Co is bonded to six O atoms to form CoO6 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 0–3°. There are a spread of Co–O bond distances ranging from 1.91–1.95 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 1–6°. There is three shorter (1.98 Å) and three longer (1.99 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 equivalent CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.04 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 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 1.98 Å. In the fifth 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°. There is two shorter (1.98 Å) and four longer (1.99 Å) Cu–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the second O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the fifth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the sixth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. 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 eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded in a distorted linear geometry to 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 eighteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. 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 twenty OBa2Sr2Cu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with four OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2Cu2 octahedra, edges with four equivalent OBaSr3Cu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2Cu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Co7CuO20 by Materials Project

Sr6Ca2Co7CuO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.17 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 2.50–3.06 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 2.46–3.15 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 2.44–3.13 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 2.46–3.07 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 2.49–3.07 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 2.46–3.01 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.14 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 2.41–2.93 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 2.38–2.93 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.02 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.01 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.64 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.86 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.18 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.05 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.03 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.10 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 2.41–2.92 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.05 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.99 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.98 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.57 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.83 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.91 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.68 Å. There are twenty-eight inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 1.91–2.31 Å. In the second Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.84–2.44 Å. In the third Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Co–O bond distances ranging from 1.85–2.38 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Co–O bond distances ranging from 1.86–2.48 Å. In the fifth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Co–O bond distances ranging from 1.85–2.28 Å. In the sixth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.86–2.29 Å. In the seventh Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Co–O bond distances ranging from 1.93–2.20 Å. In the eighth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.96–2.36 Å. In the ninth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Co–O bond distances ranging from 1.83–2.36 Å. In the tenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.89–2.40 Å. In the eleventh Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Co–O bond distances ranging from 1.89–2.24 Å. In the twelfth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.91–2.38 Å. In the thirteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Co–O bond distances ranging from 1.82–2.52 Å. In the fourteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.91–2.40 Å. In the fifteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.84–2.31 Å. In the sixteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.89–2.38 Å. In the seventeenth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the eighteenth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Co–O bond distances ranging from 1.82–1.92 Å. In the nineteenth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. In the twentieth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the twenty-first Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Co5Cu3O20 by Materials Project

Sr6Ca2Co5Cu3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.86–2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.89–2.83 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.92 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.91–2.63 Å. In the fifth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.74 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.94–2.85 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.92 Å. In the eighth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.85–2.69 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.00–2.77 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.86–2.69 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.91–2.80 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.67–2.32 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.74–2.39 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.76–3.00 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.71–3.17 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.69–2.49 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.75–2.46 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.75–2.49 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.71–2.92 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.74–3.08 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.75–2.90 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.79–2.53 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.74–2.90 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.73–2.45 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.77–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.74–2.68 Å. In the third Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.77–2.34 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.78–2.29 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.82–2.80 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.61–2.28 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.60–2.26 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.68–2.93 Å. There are twenty inequivalent Co+3.60+ sites. In the first Co+3.60+ site, Co+3.60+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–1.90 Å. In the second Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.01 Å. In the third Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–1.90 Å. In the fourth Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. In the fifth Co+3.60+ site, Co+3.60+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the sixth Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.88–1.94 Å. In the seventh Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–1.96 Å. In the eighth Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the ninth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.11 Å. In the tenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.10 Å. In the eleventh Co+3.60+ site, Co+3.60+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.88–2.12 Å. In the twelfth Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.02 Å. In the thirteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.09 Å. In the fourteenth Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.00 Å. In the fifteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the sixteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.11 Å. In the seventeenth Co+3.60+ site, Co+3.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the eighteenth Co+3.60+ site, Co+3.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.86–2.02 Å. In the nineteenth Co+3.60+ site, Co+3.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.95 Å) Co–O bond length. In the twentieth Co+3.60+ site, Co+3.60+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.35 Å. There are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.27 Å. In the second Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.78–2.88 Å. In the third Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.14 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.87 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.28 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.91 Å) Cu–O bond length. In the seventh Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.69 Å. In the eighth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.72 Å. In the ninth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.72 Å. In the tenth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.73 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.88 Å) Cu–O bond length. In the twelfth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.63 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Co+3.60+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Co+3.60+ and one O2- atom. The O–O bond length is 2.02 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to two Co+3.60+ and one O2- atom. The O–O bond length is 2.23 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Co+3.60+ and one O2- atom. The O–O bond length is 1.97 Å. In the fifth O2- site, O2- is bonded in a linear geometry to two Co+3.60+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Co+3.60+ and one O2- atom. The O–O bond length is 2.07 Å. In the seventh O2- site, O2- is bonded in a linear geometry to two Co+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Co+3.60+ and one O2- atom. The O–O bond length is 2.05 Å. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co+3.60+ atoms. In the tenth O2- site, O2- is bonded in a distorted square co-planar geometry to two Sr2+ and two Co+3.60+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ca4Co7CuO24 by Materials Project

Sr4Ca4Co7CuO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm 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 CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.74 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 equivalent SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.75 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.73 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 SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.74 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.73 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.73 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.87–1.95 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, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.86–1.91 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.97 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is one shorter (1.93 Å) and five longer (1.95 Å) Cu–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded to two Sr, two Ca, one Co, and one Cu atom to form distorted OSr2Ca2CoCu octahedra that share corners with eighteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. 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 eighteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2CoCu octahedra, and faces with five OSr2Ca2CoCu 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 Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSr2Ca2CoCu octahedra, edges with four OSr2Ca2CoCu octahedra, and faces with seven OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2CoCu octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to two Sr, two Ca, one Co, and one Cu atom to form distorted OSr2Ca2CoCu octahedra that share corners with eighteen OSr2Ca2CoCu octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Co atoms. In the seventh O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with twelve OSr2Ca2CoCu octahedra, edges with four OSr2Ca2CoCu octahedra, and faces with seven OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2CoCu octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the ninth O site, O is bonded to three Sr, one Ca, one Co, and one Cu atom to form distorted OSr3CaCoCu octahedra that share corners with eighteen OSr2Ca2Co2 octahedra, edges with four equivalent OSr3CaCo2 octahedra, and faces with eight OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with eighteen OSr2Ca2CoCu octahedra, edges with four OSr3CaCoCu octahedra, and faces with seven OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded to one Sr, three Ca, one Co, and one Cu atom to form distorted OSrCa3CoCu octahedra that share corners with fourteen OSr2Ca2Co2 octahedra and faces with eight OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with twenty OSr2Ca2CoCu octahedra, edges with four equivalent OSr3CaCo2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTeO3 by Materials Project

SrTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.98 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.08 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 2.57–3.15 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 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 2.56–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.16 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.91 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.14 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 2.45–2.83 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.57 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 2.47–2.91 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.06 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 2.46–2.94 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.03 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.95 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.58 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.89 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 2.45–2.82 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 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 2.47–2.96 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.99 Å. There are twenty-four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.82 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.89 Å. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the sixth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. In the seventh Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the eighth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the ninth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. In the tenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the eleventh Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.89 Å. In the twelfth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the thirteenth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.83 Å. In the fourteenth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the fifteenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the sixteenth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. In the seventeenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the eighteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.85 Å. In the nineteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the twentieth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the twenty-first Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. In the twenty-second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. In the twenty-third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the twenty-fourth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Te4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Te4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two

36 MATERIALS SCIENCE↗