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DOE OSTI2020

Materials Data on Ba3SrCo(CuO4)3 by Materials Project

Ba3SrCo(CuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two 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 SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.88 Å. In the second 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 BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.91 Å. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.80 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.92–1.99 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.98–2.07 Å. There are seven inequivalent O sites. In the first O site, O is bonded to three Ba, one Sr, and two equivalent Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with ten OBa3SrCu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the second O site, O is bonded to three Ba, one Sr, and two equivalent Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with two equivalent OBa3SrCu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the third O site, O is bonded in a distorted linear geometry to three Ba, one Sr, and two equivalent Co atoms. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa3SrCu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the fifth O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom. In the sixth O site, O is bonded to four Ba and two Cu atoms to form distorted OBa4Cu2 octahedra that share corners with sixteen OBa3SrCu2 octahedra, edges with four OBa4Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the seventh O site, O is bonded to four Ba, one Co, and one Cu atom to form distorted OBa4CoCu octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with four OBa4Cu2 octahedra, and faces with five OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa7Fe2(CoO4)6 by Materials Project

SrCa7Fe2(CoO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.74 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.74 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.74 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.73 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.60–2.72 Å. In the fifth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.74 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–1.92 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ca, one Fe, and one Co atom to form a mixture of distorted corner, edge, and face-sharing OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the third O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with eighteen OCa4FeCo octahedra, edges with four OSrCa3FeCo octahedra, and faces with seven OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with eighteen OCa4FeCo octahedra, edges with four OSrCa3FeCo octahedra, and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to four Ca and two equivalent Fe atoms to form distorted OCa4Fe2 octahedra that share corners with ten OSrCa3Co2 octahedra, edges with four equivalent OCa4Co2 octahedra, and faces with eight OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixth O site, O is bonded to one Sr, three Ca, and two equivalent Fe atoms to form distorted OSrCa3Fe2 octahedra that share corners with fourteen OCa4Fe2 octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with eight OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the seventh O site, O is bonded to four Ca and two equivalent Co atoms to form distorted OCa4Co2 octahedra that share corners with eighteen OCa4FeCo octahedra, edges with two equivalent OCa4Fe2 octahedra, and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the eighth O site, O is bonded to one Sr, three Ca, and two equivalent Co atoms to form distorted OSrCa3Co2 octahedra that share corners with eighteen OCa4FeCo octahedra, edges with four OSrCa3Fe2 octahedra, and faces with six OCa4FeCo 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 four Ca and two equivalent Co atoms. In the tenth O site, O is bonded to one Sr, three Ca, and two equivalent Co atoms to form distorted OSrCa3Co2 octahedra that share corners with twenty OCa4FeCo octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with four equivalent OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Si3Ni by Materials Project

Sr2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to three equivalent Ni and nine Si atoms to form a mixture of face and edge-sharing SrSi9Ni3 cuboctahedra. All Sr–Ni bond lengths are 3.25 Å. There are three shorter (3.25 Å) and six longer (3.39 Å) Sr–Si bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms. All Ni–Si bond lengths are 2.36 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms. All Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaMg6 by Materials Project

SrMg6La crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent La atoms to form SrLa2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrLa2Mg10 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, edges with four equivalent LaSr2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, and faces with eight MgLa2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.33–3.59 Å. Both Sr–La bond lengths are 3.57 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Sr, seven Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.36–3.52 Å. There are one shorter (3.27 Å) and one longer (3.58 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form MgLa2Mg10 cuboctahedra that share corners with four equivalent LaSr2Mg10 cuboctahedra, corners with six equivalent MgLa2Mg10 cuboctahedra, edges with two equivalent LaSr2Mg10 cuboctahedra, edges with four equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, faces with four MgLa2Mg10 cuboctahedra, and faces with six equivalent SrLa2Mg10 cuboctahedra. There are four shorter (3.38 Å) and two longer (3.45 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.59 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Sr, six Mg, and two equivalent La atoms. There are one shorter (3.38 Å) and one longer (3.47 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.34 Å. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form MgSr2Mg10 cuboctahedra that share corners with four equivalent SrLa2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrLa2Mg10 cuboctahedra, edges with four equivalent MgLa2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with four MgLa2Mg10 cuboctahedra, and faces with six equivalent LaSr2Mg10 cuboctahedra. La is bonded to two equivalent Sr and ten Mg atoms to form LaSr2Mg10 cuboctahedra that share corners with four equivalent MgLa2Mg10 cuboctahedra, corners with six equivalent LaSr2Mg10 cuboctahedra, edges with two equivalent MgLa2Mg10 cuboctahedra, edges with four equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, and faces with eight MgLa2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBrO5 by Materials Project

SrO5Br crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrO5Br sheet oriented in the (0, 1, 0) direction. Sr is bonded to five O and two equivalent Br atoms to form a mixture of distorted edge and corner-sharing SrBr2O5 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. There are one shorter (2.96 Å) and one longer (2.99 Å) Sr–Br bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.36 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. Br is bonded in a bent 150 degrees geometry to two equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaSi4 by Materials Project

SrCaSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr is bonded to twelve Si atoms to form SrSi12 cuboctahedra that share edges with four equivalent SrSi12 cuboctahedra, edges with eight equivalent CaSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent CaSi12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.30 Å) Sr–Si bond lengths. Ca is bonded to twelve Si atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight equivalent SrSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent CaSi12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.29 Å) Ca–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Ca, and three Si atoms. There are one shorter (2.29 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Si atoms. The Si–Si bond length is 2.34 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Ca, and three Si atoms. Both Si–Sr bond lengths are 3.16 Å. Both Si–Si bond lengths are 2.45 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Si atoms. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZnO5 by Materials Project

SrZnO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.01 Å. Zn is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.85–2.00 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr and one Zn atom. In the second O site, O is bonded in a 1-coordinate geometry to one Sr, one Zn, and one O atom. The O–O bond length is 1.44 Å. In the third O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and one O atom. The O–O bond length is 1.30 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one Sr, one Zn, and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa4Al10(SiO5)10 by Materials Project

SrCa4Al10(SiO5)10 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 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.66 Å. There are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.60 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. There are twenty inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There is four shorter (1.89 Å) and two longer (1.97 Å) Al–O bond length. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fourteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventeenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the nineteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are twenty inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eighteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the nineteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the twentieth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg6B by Materials Project

SrMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to ten Mg and two equivalent B atoms. There are a spread of Sr–Mg bond distances ranging from 3.28–3.99 Å. Both Sr–B bond lengths are 3.38 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to four Mg and one B atom. There are two shorter (2.97 Å) and two longer (3.45 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.44 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, two Mg, and two equivalent B atoms. There are one shorter (3.29 Å) and one longer (3.32 Å) Mg–Mg bond lengths. Both Mg–B bond lengths are 2.70 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and eight Mg atoms. Both Mg–Mg bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Sr and eight Mg atoms. B is bonded in a 6-coordinate geometry to two equivalent Sr and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Gd(FeO3)3 by Materials Project

Sr2Gd(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.05 Å. Gd is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.47 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Gd, and two equivalent Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three equivalent Sr and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one Gd, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr and two Fe atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Gd, and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg14Fe by Materials Project

SrMg14Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Fe atoms to form SrMg10Fe2 cuboctahedra that share corners with six equivalent SrMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.28–3.32 Å. Both Sr–Fe bond lengths are 3.10 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SrMg10Fe2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.33 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent SrMg10Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.34 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.34 Å. There are one shorter (3.00 Å) and one longer (3.61 Å) Mg–Fe bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SrMg10Fe2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.40 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Sr, ten Mg, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 2.99–3.41 Å. The Mg–Fe bond length is 3.15 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Fe atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Fe bond length is 3.08 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Sr and eleven Mg atoms. Fe is bonded in a 10-coordinate geometry to two equivalent Sr and ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Al3Ge by Materials Project

Sr2Al3Ge is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to nine Al and three equivalent Ge atoms to form a mixture of edge and face-sharing SrAl9Ge3 cuboctahedra. There are six shorter (3.50 Å) and three longer (3.52 Å) Sr–Al bond lengths. All Sr–Ge bond lengths are 3.52 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.55 Å. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Ge atoms. All Al–Ge bond lengths are 2.55 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Al atoms. Ge is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH(IO3)2 by Materials Project

SrH(O3I)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to one H and eight O atoms. The Sr–H bond length is 2.79 Å. There are a spread of Sr–O bond distances ranging from 2.57–3.16 Å. H is bonded in a single-bond geometry to one Sr atom. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and one I atom. The O–I bond length is 1.84 Å. I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMnOF5 by Materials Project

SrMnOF5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to two equivalent O and seven F atoms. There are one shorter (2.85 Å) and one longer (2.87 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.46–2.69 Å. Mn is bonded to six F atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–F bond distances ranging from 1.86–2.07 Å. O is bonded in a bent 150 degrees geometry to two equivalent Sr atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to one Sr and two equivalent Mn atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Sr and one Mn atom. In the third F site, F is bonded in a 3-coordinate geometry to two equivalent Sr and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg30SiO32 by Materials Project

SrMg30SiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to six O atoms to form SrO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.32 Å) and two longer (2.33 Å) Sr–O bond lengths. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.99–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.19 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.15 Å) and four longer (2.16 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.21 Å) and two longer (2.25 Å) Si–O bond lengths. There are thirteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to one Sr and five Mg atoms to form a mixture of edge and corner-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 1.99 Å. In the seventh O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of O–Mg bond distances ranging from 1.99–2.21 Å. In the eighth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.11 Å) and two longer (2.16 Å) O–Mg bond lengths. In the eleventh O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.21 Å. In the twelfth O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 2.10–2.18 Å. In the thirteenth O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.19 Å) and two longer (2.21 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAl2C2O11 by Materials Project

(SrAl2(CO5)2)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one SrAl2(CO5)2 framework. In the SrAl2(CO5)2 framework, Sr is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.93 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 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. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.52 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Sr and two equivalent Al atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Al and one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one C atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one C atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrMg2 by Materials Project

Mg2Sr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded to four equivalent Sr and eight Mg atoms to form a mixture of distorted corner and face-sharing SrSr4Mg8 cuboctahedra. There are two shorter (3.76 Å) and two longer (3.77 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.53–4.03 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent Mg atoms. There are two shorter (3.15 Å) and two longer (3.42 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Mg atoms. All Mg–Mg bond lengths are 3.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTeO3 by Materials Project

SrTeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.80 Å. In the third 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 2.45–2.90 Å. In the fourth 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 2.57–3.03 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.89 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 2.58–3.17 Å. In the seventh 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 2.49–2.89 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. In the second 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 third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.86 Å) and two longer (1.89 Å) Te–O bond length. In the fourth 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 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. There are eighteen 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 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two 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 2-coordinate geometry to two equivalent Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral 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 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. 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 non-coplanar geometry to two Sr2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three 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 4-coordinate geometry to three Sr2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗