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DOE OSTI2020

Materials Data on SrCuO3 by Materials Project

SrCuO3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.92 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.77 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.93–2.00 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four CuO6 octahedra, an edgeedge with one CuO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four CuO6 octahedra, an edgeedge with one CuO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Sr and two equivalent Cu atoms to form distorted OSr4Cu2 octahedra that share corners with twelve OSr4Cu2 octahedra, edges with four OSr3Cu2 square pyramids, and faces with eight OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to three Sr and two equivalent Cu atoms to form distorted OSr3Cu2 square pyramids that share corners with eight equivalent OSr4Cu2 octahedra, corners with five OSr3Cu2 square pyramids, edges with two equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the third O site, O is bonded to three Sr and two equivalent Cu atoms to form distorted OSr3Cu2 square pyramids that share corners with eight equivalent OSr4Cu2 octahedra, corners with five OSr3Cu2 square pyramids, edges with two equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the fourth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with eleven OSr4Cu2 octahedra, corners with four equivalent OSr3Cu2 square pyramids, edges with three OSr4Cu2 octahedra, faces with five OSr4Cu2 octahedra, and faces with two equivalent OSr3Cu2 square pyramids. The corner-sharing octahedra tilt angles range from 0–63°. In the fifth O site, O is bonded in a distorted L-shaped geometry to four equivalent Sr and two Cu atoms. In the sixth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with eleven OSr4Cu2 octahedra, corners with four equivalent OSr3Cu2 square pyramids, edges with three OSr4Cu2 octahedra, faces with five OSr4Cu2 octahedra, and faces with two equivalent OSr3Cu2 square pyramids. The corner-sharing octahedra tilt angles range from 0–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4In13Au9 by Materials Project

Sr4Au9In13 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six In atoms. There are two shorter (3.48 Å) and four longer (3.58 Å) Sr–Au bond lengths. There are two shorter (3.63 Å) and four longer (3.64 Å) Sr–In bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six equivalent Au atoms. All Sr–Au bond lengths are 3.49 Å. There are three inequivalent Au sites. In the first 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 2.70–2.86 Å. In the second Au site, Au is bonded in a 8-coordinate geometry to two equivalent Sr and six In atoms. There are two shorter (2.86 Å) and four longer (2.96 Å) Au–In bond lengths. In the third Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Au–In bond distances ranging from 2.85–2.95 Å. There are four inequivalent In sites. In the first In site, In is bonded to two equivalent Sr and four Au atoms to form a mixture of distorted face, edge, and corner-sharing InSr2Au4 tetrahedra. In the second In site, In is bonded in a 5-coordinate geometry to five Au atoms. In the third In site, In is bonded to four Au atoms to form a mixture of edge and corner-sharing InAu4 tetrahedra. 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 Sr8In4Cu3N5 by Materials Project

Sr8Cu3In4N5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 3-coordinate geometry to three In and three equivalent N atoms. There are two shorter (3.61 Å) and one longer (4.02 Å) Sr–In bond lengths. There are one shorter (2.52 Å) and two longer (2.64 Å) Sr–N bond lengths. In the second Sr site, Sr is bonded in a 3-coordinate geometry to two equivalent In and three N atoms. Both Sr–In bond lengths are 3.67 Å. There are two shorter (2.66 Å) and one longer (2.67 Å) Sr–N bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.89 Å. In the second Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.93 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to six Sr and four equivalent In atoms. All In–In bond lengths are 3.11 Å. In the second In site, In is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. The In–In bond length is 3.20 Å. There are two inequivalent N sites. In the first N site, N is bonded to four equivalent Sr and two equivalent Cu atoms to form corner-sharing NSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second N site, N is bonded to five Sr and one Cu atom to form NSr5Cu octahedra that share corners with three NSr4Cu2 octahedra and edges with four equivalent NSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr13Mn8O30 by Materials Project

Sr13Mn8O30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.02 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 2.46–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one OSr3O trigonal pyramid. There are a spread of Sr–O bond distances ranging from 2.36–2.74 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.99 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one MnO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.67 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 2.41–3.10 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.78 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.69 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.08 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.03 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.88 Å. In the thirteenth 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 2.39–3.07 Å. There are eight inequivalent Mn+4.25+ sites. In the first Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.82–2.12 Å. In the second Mn+4.25+ site, Mn+4.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one SrO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.85–2.10 Å. In the third Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.11 Å. In the fourth Mn+4.25+ site, Mn+4.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–1.92 Å. In the fifth Mn+4.25+ site, Mn+4.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.00 Å. In the sixth Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.82–1.97 Å. In the seventh Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.82–1.96 Å. In the eighth Mn+4.25+ site, Mn+4.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.47 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+4.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the fifth O2- site, O2- is bonded to five Sr2+ atoms to form OSr5 trigonal bipyramids that share a cornercorner with one OSr5 trigonal bipyramid and an edgeedge with one OSr4Mn trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. The O–O bond length is 1.46 Å. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sr2+ and one Mn+4.25+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Mn+4.25+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Mn+4.25+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one O2- atom to form distorted OSr3O trigonal pyramids that share a cornercorner with one SrO5 trigonal bipyramid, corners with two OSr5 trigonal bipyramids, and an edgeedge with one OSr4MnO octahedra. The O–O bond length is 1.52 Å. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. The O–O bond length is 1.47 Å. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the twenty-second O2- site, O2- is bonded to two Sr2+ and two Mn+4.25+ atoms to form distorted edge-sharing OSr2Mn2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the twenty-fifth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 trigonal bipyramids that share corners with two equivalent OSr4MnO octahedra, a cornercorner with one OSr5 trigonal bipyramid, a cornercorner with one OSr3O trigonal pyramid, an edgeedge with one OSr4Mn trigonal bipyramid, and an edgeedge with one OSr2Mn2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–52°. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Sr2+, one Mn+4.25+, and one O2- atom to form distorted OSr4MnO octahedra that share corners with three OSr5 trigonal bipyramids and an edgeedge with one OSr3O trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded to four Sr2+ and one Mn+4.25+ atom to form distorted OSr4Mn trigonal bipyramids that share a cornercorner with one OSr4MnO octahedra, a cornercorner with one OSr3O trigonal pyramid, and edges with two OSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(FeO3)4 by Materials Project

Sr3Ca(FeO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.76 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.78 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Sr–O bond lengths are 2.75 Å. 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 SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.72 Å) and four longer (2.75 Å) Ca–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty OSr3CaFe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2Np by Materials Project

BaSr2Np crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. All Ba–Sr bond lengths are 3.99 Å. All Ba–Np bond lengths are 3.99 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms. All Sr–Sr bond lengths are 3.99 Å. In the second Sr site, Sr is bonded to four equivalent Sr and four equivalent Np atoms to form distorted edge-sharing SrSr4Np4 tetrahedra. All Sr–Np bond lengths are 3.99 Å. Np is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Al3In by Materials Project

Sr2InAl3 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 in a 12-coordinate geometry to three equivalent In and nine Al atoms. There are one shorter (3.49 Å) and two longer (3.61 Å) Sr–In bond lengths. There are a spread of Sr–Al bond distances ranging from 3.29–3.60 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent In and nine Al atoms. There are two shorter (3.32 Å) and one longer (3.42 Å) Sr–In bond lengths. There are a spread of Sr–Al bond distances ranging from 3.35–3.71 Å. In is bonded in a 10-coordinate geometry to six Sr and four Al atoms. There are a spread of In–Al bond distances ranging from 2.88–3.00 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six Sr, one In, and three Al atoms. There are two shorter (2.81 Å) and one longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to six Sr, two equivalent In, and two Al atoms. The Al–Al bond length is 2.74 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to six Sr, one In, and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Bi11 by Materials Project

Sr4Bi11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.35–3.80 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 3.46–3.87 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to three Sr and four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.12–3.53 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Sr and four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.12–3.48 Å. In the third Bi site, Bi is bonded in a 3-coordinate geometry to three Sr and one Bi atom. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to two Sr and two Bi atoms. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to three Sr and one Bi atom. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four Sr and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Pr(FeO3)3 by Materials Project

Sr2Pr(FeO3)3 crystallizes in the monoclinic C2/m 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 distorted SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent PrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent PrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.11 Å. Pr is bonded to twelve O atoms to form distorted PrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent PrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.51–3.02 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent PrO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–14°. There is two shorter (1.96 Å) and four longer (1.98 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent PrO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent Pr, and two Fe atoms. In the third O site, O is bonded in a 2-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the fifth O site, O is bonded to three equivalent Sr, one Pr, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3PrFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent Pr, and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CdAu3 by Materials Project

Sr2Au3Cd 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 in a 12-coordinate geometry to nine Au and three equivalent Cd atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.63 Å. There are one shorter (3.43 Å) and two longer (3.61 Å) Sr–Cd bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and three equivalent Cd atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.60 Å. There are two shorter (3.35 Å) and one longer (3.49 Å) Sr–Cd bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to six Sr, three Au, and one Cd atom. There are two shorter (2.88 Å) and one longer (3.19 Å) Au–Au bond lengths. The Au–Cd bond length is 2.85 Å. In the second Au site, Au is bonded in a 2-coordinate geometry to six Sr, two Au, and two equivalent Cd atoms. The Au–Au bond length is 2.86 Å. Both Au–Cd bond lengths are 2.83 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to six Sr, three Au, and one Cd atom. The Au–Cd bond length is 2.98 Å. Cd is bonded in a 4-coordinate geometry to six Sr and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the orthorhombic Amm2 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 four Mg atoms. There are two shorter (3.60 Å) and two longer (3.79 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.55–3.82 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.58–3.90 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Sr atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Sr atoms. In the third Mg site, Mg is bonded to four Sr atoms to form distorted corner-sharing MgSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Sr bond lengths are 4.27 Å. All Sr–Mg bond lengths are 3.61 Å. In the second Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with six equivalent SrSr12 cuboctahedra, corners with six equivalent MgSr3Mg3 pentagonal pyramids, edges with twelve equivalent SrSr12 cuboctahedra, faces with twelve equivalent SrSr12 cuboctahedra, and a faceface with one MgSr3Mg3 pentagonal pyramid. There are three shorter (4.21 Å) and six longer (4.23 Å) Sr–Sr bond lengths. Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted MgSr3Mg3 pentagonal pyramids that share corners with six equivalent SrSr12 cuboctahedra, edges with six equivalent MgSr3Mg3 pentagonal pyramids, and a faceface with one SrSr12 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Sr bond lengths are 4.30 Å. All Sr–Mg bond lengths are 3.59 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. All Sr–Sr bond lengths are 4.25 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg atoms to form distorted edge-sharing MgMg6 pentagonal pyramids. All Mg–Mg bond lengths are 3.02 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Pb4 by Materials Project

Sr5Pb4 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 6-coordinate geometry to six Pb atoms. There are a spread of Sr–Pb bond distances ranging from 3.39–3.62 Å. In the second Sr site, Sr is bonded to seven Pb atoms to form distorted SrPb7 pentagonal bipyramids that share corners with four equivalent SrPb6 octahedra, corners with six equivalent SrPb7 pentagonal bipyramids, edges with two equivalent SrPb7 pentagonal bipyramids, faces with two equivalent SrPb6 octahedra, and faces with three equivalent SrPb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sr–Pb bond distances ranging from 3.56–3.93 Å. In the third Sr site, Sr is bonded to six Pb atoms to form distorted SrPb6 octahedra that share corners with four equivalent SrPb6 octahedra, corners with eight equivalent SrPb7 pentagonal bipyramids, and faces with four equivalent SrPb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Sr–Pb bond distances ranging from 3.37–3.77 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.09 Å. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.29 Å. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaTaAl3O12 by Materials Project

Sr3LaTaAl3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm 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 LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.84 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.82 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.80 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is two shorter (1.96 Å) and four longer (1.99 Å) Ta–O bond length. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is four shorter (1.90 Å) and two longer (1.95 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is four shorter (1.91 Å) and two longer (1.95 Å) Al–O bond length. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Al–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the second O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with two equivalent OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr2La2Al2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the fourth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with two equivalent OSr2La2Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr2La2Al2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth O site, O is bonded in a distorted linear geometry to three Sr, one La, one Ta, and one Al atom. In the sixth O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2AlIn3 by Materials Project

Sr2In3Al crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to nine In and three equivalent Al atoms. There are a spread of Sr–In bond distances ranging from 3.32–3.77 Å. All Sr–Al bond lengths are 3.30 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to nine In and three equivalent Al atoms. There are a spread of Sr–In bond distances ranging from 3.33–3.79 Å. All Sr–Al bond lengths are 3.74 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Sr, one In, and three equivalent Al atoms. The In–In bond length is 3.34 Å. All In–Al bond lengths are 2.98 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Sr and four In atoms. All In–In bond lengths are 3.00 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Sr, three equivalent In, and one Al atom. The In–Al bond length is 3.21 Å. Al is bonded in a 10-coordinate geometry to six Sr and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.45–3.90 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six Mg atoms. There are two shorter (3.58 Å) and four longer (3.73 Å) Sr–Mg bond lengths. In the third Sr site, Sr is bonded in a 6-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.63–4.12 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight Sr atoms. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.21 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to six Sr and two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Zn3Cd by Materials Project

Sr2CdZn3 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 in a 12-coordinate geometry to three equivalent Cd and nine Zn atoms. There are one shorter (3.42 Å) and two longer (3.58 Å) Sr–Cd bond lengths. There are a spread of Sr–Zn bond distances ranging from 3.29–3.56 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Cd and nine Zn atoms. There are two shorter (3.34 Å) and one longer (3.37 Å) Sr–Cd bond lengths. There are a spread of Sr–Zn bond distances ranging from 3.30–3.64 Å. Cd is bonded in a 10-coordinate geometry to six Sr and four Zn atoms. There are a spread of Cd–Zn bond distances ranging from 2.85–3.00 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, one Cd, and three Zn atoms. There are two shorter (2.77 Å) and one longer (2.90 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, two equivalent Cd, and two Zn atoms. The Zn–Zn bond length is 2.72 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, one Cd, and three Zn atoms.

36 MATERIALS SCIENCE↗