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DOE OSTI2020

Materials Data on Sr4(PPd)5 by Materials Project

Sr4(PdP)5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five Pd and seven P atoms to form a mixture of edge and face-sharing SrP7Pd5 cuboctahedra. There are a spread of Sr–Pd bond distances ranging from 3.19–3.26 Å. There are a spread of Sr–P bond distances ranging from 3.23–3.27 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.27–3.31 Å. There are a spread of Sr–P bond distances ranging from 3.24–3.28 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sr and three P atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to four equivalent Sr and four P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded to four equivalent Sr and four P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Pd–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Sr, two equivalent Pd, and one P atom. The P–P bond length is 2.27 Å. In the second P site, P is bonded in a 10-coordinate geometry to four equivalent Sr, five Pd, and one P atom. The P–P bond length is 2.70 Å. In the third P site, P is bonded in a 10-coordinate geometry to four equivalent Sr, five Pd, and one P atom. In the fourth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom. In the fifth P site, P is bonded in a 9-coordinate geometry to six Sr and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMnBi2 by Materials Project

SrMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four Mn and eight Bi atoms to form distorted SrMn4Bi8 cuboctahedra that share corners with eight equivalent SrMn4Bi8 cuboctahedra, corners with eight MnSr4Bi4 tetrahedra, edges with four equivalent SrMn4Bi8 cuboctahedra, edges with four MnSr4Bi4 tetrahedra, and faces with five equivalent SrMn4Bi8 cuboctahedra. All Sr–Mn bond lengths are 3.74 Å. There are four shorter (3.52 Å) and four longer (3.57 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded to four Mn and eight Bi atoms to form distorted SrMn4Bi8 cuboctahedra that share corners with eight equivalent SrMn4Bi8 cuboctahedra, corners with eight MnSr4Bi4 tetrahedra, edges with four equivalent SrMn4Bi8 cuboctahedra, edges with four MnSr4Bi4 tetrahedra, and faces with five equivalent SrMn4Bi8 cuboctahedra. All Sr–Mn bond lengths are 3.74 Å. There are four shorter (3.52 Å) and four longer (3.57 Å) Sr–Bi bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four Sr and four Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with eight SrMn4Bi8 cuboctahedra, edges with four SrMn4Bi8 cuboctahedra, edges with four equivalent MnSr4Bi4 tetrahedra, and faces with four equivalent MnSr4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. In the second Mn site, Mn is bonded to four Sr and four Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with eight SrMn4Bi8 cuboctahedra, edges with four SrMn4Bi8 cuboctahedra, edges with four equivalent MnSr4Bi4 tetrahedra, and faces with four equivalent MnSr4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the sixth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. All Bi–Sr bond lengths are 3.52 Å. All Bi–Mn bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSnAu by Materials Project

SrAuSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.32–3.53 Å. There are a spread of Sr–Sn bond distances ranging from 3.39–3.57 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.49–3.62 Å. There are a spread of Sr–Sn bond distances ranging from 3.37–3.46 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.46 Å. There are a spread of Sr–Sn bond distances ranging from 3.50–3.60 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six Sr and three Sn atoms. There are one shorter (2.83 Å) and two longer (2.84 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to six Sr and three equivalent Sn atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Sr and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.83–3.16 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Sr and four Au atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to six Sr, three Au, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Sr, three equivalent Au, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14MnBi11 by Materials Project

Sr14MnBi11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one Mn and six Bi atoms. The Sr–Mn bond length is 3.78 Å. There are a spread of Sr–Bi bond distances ranging from 3.39–4.02 Å. In the second Sr site, Sr is bonded to six Bi atoms to form SrBi6 octahedra that share corners with eight SrBi6 octahedra, corners with two equivalent MnSr4Bi4 tetrahedra, and faces with two equivalent SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Sr–Bi bond distances ranging from 3.39–3.63 Å. In the third Sr site, Sr is bonded to six Bi atoms to form distorted SrBi6 octahedra that share corners with four SrBi6 octahedra, corners with two equivalent MnSr4Bi4 tetrahedra, edges with two equivalent SrBi6 octahedra, and faces with two SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Sr–Bi bond distances ranging from 3.45–3.53 Å. In the fourth Sr site, Sr is bonded in a 5-coordinate geometry to six Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.41–4.04 Å. Mn is bonded to four equivalent Sr and four equivalent Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with twelve SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. All Mn–Bi bond lengths are 2.87 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Sr and one Mn atom. In the second Bi site, Bi is bonded in a 10-coordinate geometry to eight Sr atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to eight Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSi by Materials Project

SrSi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sr–Si bond distances ranging from 3.25–3.33 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight Si atoms. There are four shorter (3.23 Å) and four longer (3.37 Å) Sr–Si bond lengths. In the third Sr site, Sr is bonded to twelve Si atoms to form distorted SrSi12 cuboctahedra that share corners with four equivalent SrSi5 square pyramids and faces with two equivalent SrSi12 cuboctahedra. There are eight shorter (3.37 Å) and four longer (3.53 Å) Sr–Si bond lengths. In the fourth Sr site, Sr is bonded to five Si atoms to form distorted SrSi5 square pyramids that share corners with two equivalent SrSi12 cuboctahedra and edges with two equivalent SrSi5 square pyramids. There are one shorter (3.41 Å) and four longer (3.43 Å) Sr–Si bond lengths. In the fifth Sr site, Sr is bonded in a square co-planar geometry to four equivalent Si atoms. All Sr–Si bond lengths are 3.29 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Sr and one Si atom. The Si–Si bond length is 2.40 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Sr and three Si atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg2V3O14 by Materials Project

Sr2Mg2V3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.49–2.94 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.30 Å. There are two 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 VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. There are three inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.73–2.29 Å. In the second V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–35°. There are a spread of V–O bond distances ranging from 1.72–2.16 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Sr and two V atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Sr, one Mg, and one V atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sr, one Mg, and one V atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one V atom. In the fifth O site, O is bonded in a T-shaped geometry to one Mg and two V atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Sr, one Mg, and one V atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and two V atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to two Sr and one V atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Sr, two Mg, and one V atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sr, one Mg, and one V atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Mg, and one V atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one Mg atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Sr and one O atom. The O–O bond length is 1.25 Å. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Sb2As by Materials Project

Sr5Sb2As crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sb and one As atom to form a mixture of distorted corner, edge, and face-sharing SrSb4As square pyramids. There are two shorter (3.42 Å) and two longer (3.45 Å) Sr–Sb bond lengths. The Sr–As bond length is 3.33 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to four equivalent Sb and one As atom. There are two shorter (3.52 Å) and two longer (3.56 Å) Sr–Sb bond lengths. The Sr–As bond length is 3.11 Å. In the third Sr site, Sr is bonded in a 4-coordinate geometry to three equivalent Sb and two equivalent As atoms. There are a spread of Sr–Sb bond distances ranging from 3.54–3.93 Å. There are one shorter (3.12 Å) and one longer (3.32 Å) Sr–As bond lengths. In the fourth Sr site, Sr is bonded to four equivalent Sb and one As atom to form a mixture of distorted corner, edge, and face-sharing SrSb4As trigonal bipyramids. There are two shorter (3.46 Å) and two longer (3.53 Å) Sr–Sb bond lengths. The Sr–As bond length is 3.15 Å. Sb is bonded in a 9-coordinate geometry to nine Sr atoms. As is bonded to seven Sr atoms to form distorted edge-sharing AsSr7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Fe23O38 by Materials Project

Sr2Fe23O38 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–3.00 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–3.02 Å. There are nineteen inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.86–2.03 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.04 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Fe–O bond lengths. In the ninth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 1.90–2.32 Å. In the tenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the fifteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the sixteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. In the seventeenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the eighteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the nineteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fifth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the eleventh O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2GaP2(O4F)2 by Materials Project

Sr2GaP2(O4F)2 crystallizes in the monoclinic P2_1/c 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 seven O and two F atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.03 Å. There are one shorter (2.49 Å) and one longer (2.58 Å) Sr–F bond lengths. In the second Sr site, Sr is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.94 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.91 Å. Ga is bonded to four O and two F atoms to form GaO4F2 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. There is one shorter (1.90 Å) and one longer (2.00 Å) Ga–F bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Sr, one Ga, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Sr, one Ga, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Sr and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, one Ga, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Sr, one Ga, and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Sr and one Ga atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two Sr and one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2In4Au3 by Materials Project

Sr2Au3In4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to five Au and eight In atoms. There are one shorter (3.18 Å) and four longer (3.33 Å) Sr–Au bond lengths. There are four shorter (3.50 Å) and four longer (3.52 Å) Sr–In bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Au atoms. All Sr–Au bond lengths are 3.47 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to six Au and ten In atoms. There are two shorter (3.38 Å) and four longer (3.59 Å) Sr–Au bond lengths. There are a spread of Sr–In bond distances ranging from 3.61–3.91 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three Sr and six In atoms. There are two shorter (2.78 Å) and four longer (3.02 Å) Au–In bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to four Sr and five In atoms. There are a spread of Au–In bond distances ranging from 2.88–3.00 Å. In the third Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. There are a spread of Au–In bond distances ranging from 2.73–2.98 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to three Sr and four Au atoms. In the second In site, In is bonded in a 4-coordinate geometry to four Sr and four Au atoms. In the third In site, In is bonded in a 4-coordinate geometry to three Sr and four Au atoms. In the fourth In site, In is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(IO6)2 by Materials Project

Sr5(O6I)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.08 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 2.47–2.93 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 2.50–2.84 Å. In the fourth Sr site, Sr is bonded to six equivalent O atoms to form distorted SrO6 pentagonal pyramids that share edges with three equivalent IO6 octahedra. All Sr–O bond lengths are 2.45 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.93 Å. In the second O site, O is bonded to three Sr and one I atom to form a mixture of corner and edge-sharing OSr3I tetrahedra. The O–I bond length is 1.92 Å. In the third O site, O is bonded in a 5-coordinate geometry to four Sr and one I atom. The O–I bond length is 1.91 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.89 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.90 Å. In the sixth O site, O is bonded in a 5-coordinate geometry to four Sr and one I atom. The O–I bond length is 1.93 Å. There are three inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six equivalent O atoms. In the third I site, I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one SrO6 pentagonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11Bi10 by Materials Project

Sr11Bi10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to seven Bi atoms to form a mixture of distorted face, edge, and corner-sharing SrBi7 pentagonal bipyramids. There are a spread of Sr–Bi bond distances ranging from 3.43–3.87 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.23–3.99 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.80–3.95 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.43–3.74 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Sr atoms. In the third Bi site, Bi is bonded in a 11-coordinate geometry to seven Sr and four Bi atoms. There are two shorter (3.32 Å) and two longer (3.53 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the fifth Bi site, Bi is bonded in a 10-coordinate geometry to eight Sr and two Bi atoms. The Bi–Bi bond length is 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11In7 by Materials Project

Sr11In7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr and four In atoms. The Sr–Sr bond length is 4.22 Å. There are two shorter (3.43 Å) and two longer (3.62 Å) Sr–In bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six In atoms. There are three shorter (3.58 Å) and three longer (3.63 Å) Sr–In bond lengths. In the third Sr site, Sr is bonded in a distorted octahedral geometry to six equivalent In atoms. All Sr–In bond lengths are 3.90 Å. In the fourth Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to nine Sr atoms. In the second In site, In is bonded in a 9-coordinate geometry to six Sr and three equivalent In atoms. All In–In bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca5Fe4(CoO6)4 by Materials Project

Sr3Ca5Fe4(CoO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.75 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.76 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.72 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.73 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 two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.73 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.72 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.94 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.83–1.91 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.87–2.01 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–2.01 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded to two Sr, two Ca, and two Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with eighteen OSr2Ca2FeCo octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSr2Ca2FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third 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 OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with six OSr2Ca2FeCo 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 sixteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to one Sr, three Ca, and two Fe atoms to form distorted OSrCa3Fe2 octahedra that share corners with eighteen OSr2Ca2Fe2 octahedra, edges with two equivalent OSrCa3FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the seventh O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with twelve OSr2Ca2Fe2 octahedra, edges with four OSrCa3Fe2 octahedra, and faces with six OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with sixteen OSr2Ca2Fe2 octahedra, edges with two equivalent OSrCa3FeCo octahedra, and faces with six OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the ninth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with sixteen OSr2Ca2FeCo octahedra, edges with four equivalent OSr3CaFeCo octahedra, and faces with eight OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form distorted OSr3CaFeCo octahedra that share corners with eighteen OSr2Ca2Fe2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with seven OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eleventh O site, O is bonded in a distorted linear geometry to four Ca and two Fe atoms. In the twelfth O site, O is bonded in a distorted linear geometry to four Ca, one Fe, and one Co atom. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with twenty OSr2Ca2Fe2 octahedra, edges with four equivalent OSr3CaFeCo octahedra, and faces with six OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourteenth O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca5FeCo7O24 by Materials Project

Sr3Ca5FeCo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 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 2.69–2.76 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 2.72–2.76 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.70 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent 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 2.65–2.71 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 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 Ca–O bond distances ranging from 2.65–2.74 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight 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 Ca–O bond distances ranging from 2.64–2.69 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CoO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.89–1.92 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.91–1.95 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. 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 1–61°. 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 sixteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. 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 fourteen OSr2Ca2FeCo octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2FeCo octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the sixth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms. In the seventh O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with ten OSr2Ca2FeCo octahedra, edges with two equivalent OSrCa3Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with ten OSr2Ca2FeCo octahedra, edges with two equivalent OSrCa3Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the ninth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form distorted OSr3CaFeCo octahedra that share corners with sixteen OSr2Ca2Co2 octahedra, edges with four equivalent OSr3CaCo2 octahedra, and faces with six OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. 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 sixteen OSr2Ca2FeCo octahedra, edges with four OSr3CaFeCo octahedra, and faces with six OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eleventh O site, O is bonded in a distorted linear geometry to four Ca, one Fe, and one Co atom. In the twelfth O site, O is bonded in a distorted linear geometry to four 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, edges with four equivalent OSr3CaCo2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourteenth O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(FeO3)4 by Materials Project

Sr3Ca(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.17 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. Ca is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.66 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Sr and two Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Ca, and two equivalent Fe atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the seventh O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one Ca, and two equivalent Fe atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Mg by Materials Project

Sr5Mg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Sr bond lengths are 4.30 Å. All Sr–Mg bond lengths are 3.56 Å. In the second Sr site, Sr is bonded to twelve Sr atoms to form a mixture of edge, face, and corner-sharing SrSr12 cuboctahedra. There are three shorter (4.26 Å) and six longer (4.28 Å) Sr–Sr bond lengths. In the third Sr site, Sr is bonded to twelve Sr atoms to form a mixture of edge, face, and corner-sharing SrSr12 cuboctahedra. All Sr–Sr bond lengths are 4.28 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Al2 by Materials Project

Sr3Al2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to three equivalent Al atoms. All Sr–Al bond lengths are 3.20 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are three shorter (3.57 Å) and three longer (3.61 Å) Sr–Al bond lengths. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are three shorter (3.54 Å) and three longer (3.58 Å) Sr–Al bond lengths. In the fourth Sr site, Sr is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Sr–Al bond distances ranging from 3.37–3.66 Å. In the fifth Sr site, Sr is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Sr–Al bond distances ranging from 3.35–3.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to six Sr and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to seven Sr and two equivalent Al atoms. Both Al–Al bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗