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DOE OSTI2020

Materials Data on Sr2Tl2O5 by Materials Project

Sr2Tl2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three TlO6 octahedra, corners with four equivalent SrO7 pentagonal bipyramids, an edgeedge with one SrO6 octahedra, edges with six TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of Sr–O bond distances ranging from 2.41–2.61 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SrO6 octahedra, corners with five TlO6 octahedra, edges with two equivalent SrO6 octahedra, edges with four TlO6 octahedra, and faces with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–73°. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with two equivalent TlO6 octahedra, corners with three equivalent SrO7 pentagonal bipyramids, edges with three equivalent SrO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Tl–O bond distances ranging from 2.10–2.56 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with four equivalent SrO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Tl–O bond distances ranging from 2.15–2.52 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent SrO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with six TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Tl–O bond distances ranging from 2.19–2.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Tl3+ atoms. In the second O2- site, O2- is bonded to three Sr2+ and one Tl3+ atom to form distorted OSr3Tl tetrahedra that share a cornercorner with one OSr3Tl3 octahedra, corners with three equivalent OSrTl4 square pyramids, corners with two equivalent OSr3Tl tetrahedra, and edges with two equivalent OSr3Tl3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to three Sr2+ and three Tl3+ atoms to form OSr3Tl3 octahedra that share corners with two equivalent OSr3Tl3 octahedra, a cornercorner with one OSr3Tl tetrahedra, an edgeedge with one OSr3Tl3 octahedra, edges with four equivalent OSrTl4 square pyramids, and edges with two equivalent OSr3Tl tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Tl3+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+ and four Tl3+ atoms to form OSrTl4 square pyramids that share corners with two equivalent OSrTl4 square pyramids, corners with three equivalent OSr3Tl tetrahedra, edges with four equivalent OSr3Tl3 octahedra, and an edgeedge with one OSrTl4 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr4O7 by Materials Project

Ba3Sr4O7 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four BaO6 octahedra, edges with three BaO6 octahedra, and edges with nine SrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ba–O bond distances ranging from 2.69–2.81 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six BaO6 octahedra, edges with four BaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.70 Å) and four longer (2.74 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four SrO6 octahedra, edges with five equivalent BaO6 octahedra, and edges with seven SrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Sr–O bond distances ranging from 2.53–2.76 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SrO6 octahedra, edges with four SrO6 octahedra, and edges with eight BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.64 Å) and four longer (2.70 Å) Sr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four Sr2+ atoms to form a mixture of corner and edge-sharing OBa2Sr4 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing OBa2Sr4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing OBa2Sr4 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourth O2- site, O2- is bonded to four Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing OBa4Sr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ta2O9 by Materials Project

Sr4Ta2O9 is Krennerite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.24 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent TaO6 octahedra and corners with six equivalent SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–34°. There are four shorter (2.53 Å) and two longer (2.54 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. All Sr–O bond lengths are 2.47 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent SrO6 octahedra, corners with three equivalent TaO6 octahedra, and edges with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Sr–O bond distances ranging from 2.49–2.65 Å. In the fifth 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 2.44–2.70 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Ta–O bond distances ranging from 1.90–2.19 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent SrO6 octahedra, edges with three equivalent SrO6 pentagonal pyramids, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Ta–O bond distances ranging from 1.92–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and two Ta5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Ta2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded to three Sr2+ and two Ta5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Ta2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to three Sr2+ and two Ta5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Ta2 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaMg14O16 by Materials Project

SrCaMg14O16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–O bond distances ranging from 2.22–2.37 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–O bond distances ranging from 2.14–2.31 Å. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.98–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.17–2.25 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.17–2.25 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.16–2.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.23 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.23 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form OCaMg5 octahedra that share corners with six OCaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OCaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OCaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Both O–Mg bond lengths are 2.24 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and four Mg2+ atoms to form OCa2Mg4 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to two equivalent Sr2+ and four Mg2+ atoms to form OSr2Mg4 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OSr2Mg4 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to one Sr2+, one Ca2+, and four Mg2+ atoms to form OSrCaMg4 octahedra that share corners with six OSrCaMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to one Sr2+, one Ca2+, and four Mg2+ atoms to form OSrCaMg4 octahedra that share corners with six OSrCaMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.25 Å. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OSrCaMg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Nb2O9 by Materials Project

Sr4Nb2O9 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first 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 2.44–2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.12 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of Sr–O bond distances ranging from 2.42–2.52 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Sr–O bond distances ranging from 2.47–2.54 Å. In the fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent SrO6 octahedra, corners with three equivalent NbO6 octahedra, and edges with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–70°. There are a spread of Sr–O bond distances ranging from 2.49–2.69 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra, edges with three equivalent SrO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Nb–O bond distances ranging from 1.91–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of Nb–O bond distances ranging from 1.90–2.23 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Nb2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Nb2 square pyramids. In the sixth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Nb2 square pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3W2O9 by Materials Project

Sr3W2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four WO4 tetrahedra, edges with two equivalent SrO6 octahedra, and edges with two equivalent SrO5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sr–O bond distances ranging from 2.35–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with four WO4 tetrahedra and edges with three SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.31–2.65 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with five WO4 tetrahedra, edges with two equivalent SrO6 octahedra, and an edgeedge with one SrO5 square pyramid. There are a spread of Sr–O bond distances ranging from 2.38–2.98 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five SrO6 octahedra and corners with two equivalent SrO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.80 Å) and three longer (1.82 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four SrO6 octahedra and corners with two equivalent SrO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ atoms to form corner-sharing OSr4 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to one Sr2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Sr2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg14MnO16 by Materials Project

SrMg14MnO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–O bond distances ranging from 2.21–2.36 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.98–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 2.03–2.28 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form OMg5Mn octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.22 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to two equivalent Sr2+ and four Mg2+ atoms to form OSr2Mg4 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OSr2Mg4 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to one Sr2+, four Mg2+, and one Mn2+ atom to form OSrMg4Mn octahedra that share corners with six OSrMg4Mn octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OSrMg4Mn octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3MnBiO6 by Materials Project

Sr3MnBiO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent SrO6 octahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Sr–O bond distances ranging from 2.34–2.75 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent SrO6 octahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Sr–O bond distances ranging from 2.34–2.76 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.77 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.87 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one SrO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–2.55 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one SrO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–2.60 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.89 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and one Bi3+ atom to form distorted OSr4Bi square pyramids that share corners with three OSr4Mn2 octahedra, corners with two equivalent OSr4Bi square pyramids, edges with two equivalent OSr5Mn octahedra, and edges with two equivalent OSr4Bi square pyramids. The corner-sharing octahedra tilt angles range from 11–52°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded to five Sr2+ and one Mn3+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, a cornercorner with one OSr4Bi square pyramid, edges with two equivalent OSr4Bi square pyramids, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 19–53°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with six OSr4Mn2 octahedra, corners with two OSr4Bi square pyramids, edges with two equivalent OSr4Mn2 octahedra, and faces with two OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with six OSr4Mn2 octahedra, corners with two OSr4Bi square pyramids, edges with two equivalent OSr4Mn2 octahedra, and faces with two OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the tenth O2- site, O2- is bonded to four Sr2+ and one Bi3+ atom to form distorted OSr4Bi square pyramids that share corners with three OSr4Mn2 octahedra, corners with two equivalent OSr4Bi square pyramids, edges with two equivalent OSr5Mn octahedra, and edges with two equivalent OSr4Bi square pyramids. The corner-sharing octahedra tilt angles range from 11–52°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn3+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Mn3+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, a cornercorner with one OSr4Bi square pyramid, edges with two equivalent OSr4Bi square pyramids, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 18–53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3MgO4 by Materials Project

Sr3MgO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Sr–O bond distances ranging from 2.44–2.56 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with ten SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.54 Å) and four longer (2.67 Å) Sr–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SrO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with ten SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.34 Å) and two longer (2.54 Å) Mg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Sr2+ atoms to form a mixture of corner and edge-sharing OSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Mg2+ atoms to form OSr4Mg2 octahedra that share corners with six equivalent OSr4Mg2 octahedra and edges with twelve OSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mg2+ atoms to form a mixture of corner and edge-sharing OSr4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrYMg14O16 by Materials Project

SrMg14YO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sr is bonded to six O atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–O bond distances ranging from 2.24–2.40 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.00–2.27 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, edges with two equivalent YO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.20–2.27 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.20–2.25 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.32 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.09–2.31 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.09–2.31 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.32 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–O bond distances ranging from 2.16–2.30 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.21 Å. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to four Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to two equivalent Sr and four Mg atoms to form OSr2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OSr2Mg4 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to one Sr, four Mg, and one Y atom to form OSrYMg4 octahedra that share corners with six OSrYMg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OSrYMg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4U2O9 by Materials Project

Sr4U2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 32–43°. There are a spread of Sr–O bond distances ranging from 2.44–2.52 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 2.48–3.18 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.96 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.25 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Sr–O bond distances ranging from 2.48–2.52 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Sr–O bond distances ranging from 2.46–2.50 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.12 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.17 Å. There are five inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three SrO6 octahedra and corners with three equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of U–O bond distances ranging from 2.06–2.33 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of U–O bond distances ranging from 2.16–2.24 Å. In the third U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO6 octahedra and corners with five SrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of U–O bond distances ranging from 2.09–2.38 Å. In the fourth U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with four SrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are four shorter (2.11 Å) and two longer (2.33 Å) U–O bond lengths. In the fifth U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with four SrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of U–O bond distances ranging from 2.09–2.36 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two U5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U5+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one U5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one U5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the twelfth O2- site, O2- is bonded to three Sr2+ and one U5+ atom to form distorted corner-sharing OSr3U tetrahedra. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the fourteenth O2- site, O2- is bonded to two Sr2+ and two U5+ atoms to form distorted corner-sharing OSr2U2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one U5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two U5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two U5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGeO3 by Materials Project

SrGeO3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first 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 2.50–2.68 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 2.58–2.85 Å. In the third 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 2.48–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one SrO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.45–2.82 Å. In the fifth 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 2.47–2.70 Å. In the sixth 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 2.57–2.85 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra, corners with two GeO4 tetrahedra, and an edgeedge with one SrO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.85 Å) Ge–O bond length. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.73 Å) and two longer (1.84 Å) Ge–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OSr3Ge trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OSr3Ge trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBi5O9 by Materials Project

SrBi5O9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one SrBi5O9 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share a cornercorner with one BiO5 square pyramid, corners with two equivalent BiO5 trigonal bipyramids, corners with three BiO4 trigonal pyramids, edges with two equivalent SrO6 octahedra, and edges with four equivalent BiO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.54–2.64 Å. There are five inequivalent Bi+3.20+ sites. In the first Bi+3.20+ site, Bi+3.20+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with two equivalent SrO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Bi–O bond distances ranging from 2.08–2.35 Å. In the second Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one SrO6 octahedra, corners with four equivalent BiO5 trigonal bipyramids, edges with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Bi–O bond distances ranging from 2.13–2.46 Å. In the third Bi+3.20+ site, Bi+3.20+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three BiO4 trigonal pyramids, edges with four equivalent SrO6 octahedra, edges with two equivalent BiO7 pentagonal bipyramids, edges with two equivalent BiO5 square pyramids, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.37–2.70 Å. In the fourth Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four equivalent BiO5 square pyramids, corners with two equivalent BiO5 trigonal bipyramids, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Bi–O bond distances ranging from 2.14–2.28 Å. In the fifth Bi+3.20+ site, Bi+3.20+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one SrO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Bi–O bond distances ranging from 2.10–2.31 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Bi+3.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Bi+3.20+ atoms. In the third O2- site, O2- is bonded to one Sr2+ and three Bi+3.20+ atoms to form OSrBi3 tetrahedra that share corners with nine OSrBi3 tetrahedra and edges with three OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.20+ atoms. In the fifth O2- site, O2- is bonded to four Bi+3.20+ atoms to form OBi4 tetrahedra that share corners with four OBi4 tetrahedra and edges with three OSrBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.20+ atoms. In the seventh O2- site, O2- is bonded to one Sr2+ and three Bi+3.20+ atoms to form a mixture of distorted corner and edge-sharing OSrBi3 tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.20+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Sr2+ and two Bi+3.20+ atoms to form OSr2Bi2 tetrahedra that share corners with six OSrBi3 tetrahedra and edges with three OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(AsO4)2 by Materials Project

Sr3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, an edgeedge with one SrO6 octahedra, and an edgeedge with one SrO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.43–2.52 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form SrO5 trigonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with five AsO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, and an edgeedge with one SrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 66–76°. There are a spread of Sr–O bond distances ranging from 2.35–2.52 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with four AsO4 tetrahedra, corners with two equivalent SrO5 trigonal bipyramids, an edgeedge with one SrO6 octahedra, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one SrO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.45–2.78 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent SrO6 octahedra and corners with five SrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–55°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one SrO6 octahedra, corners with five SrO5 trigonal bipyramids, and an edgeedge with one SrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg14AlO16 by Materials Project

SrMg14AlO16 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sr is bonded to six O atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–O bond distances ranging from 2.22–2.44 Å. There are seven 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 AlO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.31 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.22 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.08–2.23 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.22 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.15–2.22 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.27 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mg–O bond distances ranging from 2.11–2.27 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–O bond distances ranging from 1.86–2.22 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.19 Å) and two longer (2.22 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to two equivalent Sr and four Mg atoms to form OSr2Mg4 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OSr2Mg4 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to one Sr, four Mg, and one Al atom to form OSrMg4Al octahedra that share corners with six OSrMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OSrMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

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 Sr3W2O9 by Materials Project

Sr3W2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with four WO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, and edges with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.35–2.62 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four WO4 tetrahedra, and edges with four SrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Sr–O bond distances ranging from 2.37–2.65 Å. In the third Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with four WO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, and edges with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.35–2.63 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with four SrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with four SrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.80 Å) and two longer (1.83 Å) W–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ atoms to form corner-sharing OSr4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Sr2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Sr2+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Pr2PtO6 by Materials Project

Sr2Pr2PtO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent PtO6 octahedra, corners with nine equivalent PrO6 octahedra, edges with three equivalent SrO6 octahedra, a faceface with one PrO6 octahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are three shorter (2.53 Å) and three longer (2.59 Å) Sr–O bond lengths. Pr3+ is bonded to six equivalent O2- atoms to form distorted PrO6 octahedra that share corners with nine equivalent SrO6 octahedra, edges with three equivalent PrO6 octahedra, edges with three equivalent PtO6 octahedra, and a faceface with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are three shorter (2.37 Å) and three longer (2.57 Å) Pr–O bond lengths. Pt2+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with six equivalent PrO6 octahedra, and faces with two equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Pt–O bond lengths are 2.39 Å. O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and one Pt2+ atom to form a mixture of distorted edge and corner-sharing OSr2Pr2Pt trigonal bipyramids.

36 MATERIALS SCIENCE↗