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DOE OSTI2020

Materials Data on K2SrIn7 by Materials Project

K2SrIn7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to eleven In atoms. There are a spread of K–In bond distances ranging from 3.57–4.01 Å. Sr is bonded in a 7-coordinate geometry to fifteen In atoms. There are a spread of Sr–In bond distances ranging from 3.55–3.94 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to four equivalent K, two equivalent Sr, and four In atoms. There are a spread of In–In bond distances ranging from 2.99–3.16 Å. In the second In site, In is bonded in a 10-coordinate geometry to five equivalent K, one Sr, and four In atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) In–In bond lengths. In the third In site, In is bonded in a 9-coordinate geometry to three equivalent Sr and six In atoms. All In–In bond lengths are 3.20 Å. In the fourth In site, In is bonded in a 10-coordinate geometry to two equivalent K, three equivalent Sr, and five In atoms. The In–In bond length is 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSr3 by Materials Project

RbSr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent Sr atoms to form RbSr12 cuboctahedra that share corners with twelve equivalent RbSr12 cuboctahedra, edges with twenty-four equivalent SrRb4Sr8 cuboctahedra, faces with six equivalent RbSr12 cuboctahedra, and faces with twelve equivalent SrRb4Sr8 cuboctahedra. All Rb–Sr bond lengths are 4.42 Å. Sr is bonded to four equivalent Rb and eight equivalent Sr atoms to form SrRb4Sr8 cuboctahedra that share corners with twelve equivalent SrRb4Sr8 cuboctahedra, edges with eight equivalent RbSr12 cuboctahedra, edges with sixteen equivalent SrRb4Sr8 cuboctahedra, faces with four equivalent RbSr12 cuboctahedra, and faces with fourteen equivalent SrRb4Sr8 cuboctahedra. All Sr–Sr bond lengths are 4.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGe3Pd by Materials Project

SrPdGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Ge atoms. All Sr–Pd bond lengths are 3.51 Å. There are a spread of Sr–Ge bond distances ranging from 3.36–3.48 Å. Pd is bonded in a 5-coordinate geometry to four equivalent Sr and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.54 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Sr, one Pd, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.72 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sr, two equivalent Pd, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Cr by Materials Project

Sr3Cr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Cr atoms to form distorted SrSr8Cr4 cuboctahedra that share corners with twelve equivalent SrSr8Cr4 cuboctahedra, edges with eight equivalent CrSr12 cuboctahedra, edges with sixteen equivalent SrSr8Cr4 cuboctahedra, faces with four equivalent CrSr12 cuboctahedra, and faces with fourteen equivalent SrSr8Cr4 cuboctahedra. All Sr–Sr bond lengths are 3.91 Å. All Sr–Cr bond lengths are 3.91 Å. Cr is bonded to twelve equivalent Sr atoms to form CrSr12 cuboctahedra that share corners with twelve equivalent CrSr12 cuboctahedra, edges with twenty-four equivalent SrSr8Cr4 cuboctahedra, faces with six equivalent CrSr12 cuboctahedra, and faces with twelve equivalent SrSr8Cr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg5 by Materials Project

SrMg5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sr is bonded in a distorted hexagonal planar geometry to eighteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.57–4.02 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Sr and eight Mg atoms to form a mixture of distorted edge, face, and corner-sharing MgSr4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Sr and six Mg atoms. Both Mg–Mg bond lengths are 3.10 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Sr and six Mg atoms. Both Mg–Mg bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to four equivalent Sr and eight Mg atoms to form a mixture of distorted edge, face, and corner-sharing MgSr4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Tm by Materials Project

Sr3Tm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Tm atoms to form distorted SrSr8Tm4 cuboctahedra that share corners with four equivalent TmSr12 cuboctahedra, corners with fourteen equivalent SrSr8Tm4 cuboctahedra, edges with six equivalent TmSr12 cuboctahedra, edges with twelve equivalent SrSr8Tm4 cuboctahedra, faces with four equivalent TmSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Tm4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.90–4.15 Å. There are two shorter (3.99 Å) and two longer (4.02 Å) Sr–Tm bond lengths. Tm is bonded to twelve equivalent Sr atoms to form TmSr12 cuboctahedra that share corners with six equivalent TmSr12 cuboctahedra, corners with twelve equivalent SrSr8Tm4 cuboctahedra, edges with eighteen equivalent SrSr8Tm4 cuboctahedra, faces with eight equivalent TmSr12 cuboctahedra, and faces with twelve equivalent SrSr8Tm4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on SrI2O by Materials Project

SrOI2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 2-coordinate geometry to two equivalent O and seven I atoms. Both Sr–O bond lengths are 2.48 Å. There are a spread of Sr–I bond distances ranging from 3.42–4.05 Å. O is bonded in a 4-coordinate geometry to two equivalent Sr and two I atoms. There are one shorter (2.68 Å) and one longer (2.72 Å) O–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to three equivalent Sr and one O atom. In the second I site, I is bonded in a 2-coordinate geometry to four equivalent Sr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa by Materials Project

SrCa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Ca atoms to form SrSr6Ca6 cuboctahedra that share corners with eighteen equivalent SrSr6Ca6 cuboctahedra, edges with six equivalent SrSr6Ca6 cuboctahedra, edges with twelve equivalent CaSr6Ca6 cuboctahedra, faces with eight equivalent SrSr6Ca6 cuboctahedra, and faces with twelve equivalent CaSr6Ca6 cuboctahedra. All Sr–Sr bond lengths are 4.12 Å. All Sr–Ca bond lengths are 4.06 Å. Ca is bonded to six equivalent Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with eighteen equivalent CaSr6Ca6 cuboctahedra, edges with six equivalent CaSr6Ca6 cuboctahedra, edges with twelve equivalent SrSr6Ca6 cuboctahedra, faces with eight equivalent CaSr6Ca6 cuboctahedra, and faces with twelve equivalent SrSr6Ca6 cuboctahedra. All Ca–Ca bond lengths are 4.12 Å.

36 MATERIALS SCIENCE↗
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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↗
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Materials Data on SrCa by Materials Project

SrCa is beta-prime cadmium gold-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms. All Sr–Sr bond lengths are 3.98 Å. All Sr–Ca bond lengths are 3.93 Å. Ca is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms. All Ca–Ca bond lengths are 3.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2SmBeO5 by Materials Project

Sr2BeSmO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.91 Å. Be is bonded in a tetrahedral geometry to four O atoms. There are a spread of Be–O bond distances ranging from 1.65–1.69 Å. Sm is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.93 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four equivalent Sr, one Be, and one Sm atom. In the second O site, O is bonded in a 6-coordinate geometry to four equivalent Sr and two equivalent Sm atoms. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Sr, one Be, and two equivalent Sm atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to four equivalent Sr, one Be, and one Sm atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6CaY2Ga3(Cu2O7)3 by Materials Project

Sr6CaY2Ga3(Cu2O7)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.14 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.14 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 2.48–3.15 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.14 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 2.47–3.14 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.15 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.52 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.44 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.44 Å. There are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.42 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.40 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.40 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.41 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.41 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.41 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two GaO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.91 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two GaO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.91 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two GaO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.91 Å) Ga–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with three OSr2CaYCu2 octahedra, corners with two OSr2Ga2 tetrahedra, and a faceface with one OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+2.17+ atoms. In the fifteenth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with three OSr2CaYCu2 octahedra, corners with two OSr2Ga2 tetrahedra, and a faceface with one OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the sixteenth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with three OSr2CaYCu2 octahedra, corners with two OSr2Ga2 tetrahedra, and a faceface with one OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the seventeenth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with three OSr2CaYCu2 octahedra, corners with two OSr2Ga2 tetrahedra, and a faceface with one OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+2.17+ atoms. In the nineteenth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with three OSr2CaYCu2 octahedra and corners with two OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. In the twentieth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with two OSr2CaYCu2 octahedra and corners with two OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. In the twenty-first O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with three OSr2CaYCu2 octahedra and corners with two OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°.

36 MATERIALS SCIENCE↗
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Materials Data on Sr3LaTa2(CoO6)2 by Materials Project

Sr3LaTa2(CoO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.84–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.85 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.91 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.85 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.86 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.85 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ta–O bond distances ranging from 1.97–1.99 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. There are four inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.01 Å) and five longer (2.04 Å) Co–O bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 2.05–2.10 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 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 0–4°. There are a spread of Co–O bond distances ranging from 1.83–2.05 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are five shorter (2.04 Å) and one longer (2.11 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Co+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ta5+, and one Co+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Co+2.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Co+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Co+2.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ta5+, and one Co+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrI2O7 by Materials Project

SrO7I2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.15 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Sr and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a single-bond geometry to one Sr atom. I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrY by Materials Project

SrY crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Y atoms to form SrSr6Y6 cuboctahedra that share corners with eighteen equivalent SrSr6Y6 cuboctahedra, edges with six equivalent SrSr6Y6 cuboctahedra, edges with twelve equivalent YSr6Y6 cuboctahedra, faces with eight equivalent SrSr6Y6 cuboctahedra, and faces with twelve equivalent YSr6Y6 cuboctahedra. All Sr–Sr bond lengths are 3.83 Å. All Sr–Y bond lengths are 3.88 Å. Y is bonded to six equivalent Sr and six equivalent Y atoms to form YSr6Y6 cuboctahedra that share corners with eighteen equivalent YSr6Y6 cuboctahedra, edges with six equivalent YSr6Y6 cuboctahedra, edges with twelve equivalent SrSr6Y6 cuboctahedra, faces with eight equivalent YSr6Y6 cuboctahedra, and faces with twelve equivalent SrSr6Y6 cuboctahedra. All Y–Y bond lengths are 3.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrIn3Au by Materials Project

SrAuIn3 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two SrAuIn3 sheets oriented in the (0, 0, 1) direction. Sr is bonded in a 12-coordinate geometry to four equivalent Au and eight In atoms. All Sr–Au bond lengths are 3.47 Å. There are four shorter (3.56 Å) and four longer (3.79 Å) Sr–In bond lengths. Au is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. There are one shorter (2.73 Å) and four longer (2.89 Å) Au–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a distorted water-like geometry to two equivalent Sr and two equivalent Au atoms. In the second In site, In is bonded in a distorted single-bond geometry to four equivalent Sr and one Au atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrAg4 by Materials Project

Ba3SrAg4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Ba–Ag bond distances ranging from 3.47–3.64 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Ba–Ag bond distances ranging from 3.49–3.61 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Ba–Ag bond distances ranging from 3.47–3.60 Å. Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.43–3.65 Å. There are four inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to five Ba, two equivalent Sr, and two equivalent Ag atoms. Both Ag–Ag bond lengths are 3.01 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six Ba, one Sr, and two equivalent Ag atoms. Both Ag–Ag bond lengths are 3.00 Å. In the third Ag site, Ag is bonded in a 9-coordinate geometry to five Ba, two equivalent Sr, and two equivalent Ag atoms. In the fourth Ag site, Ag is bonded in a 9-coordinate geometry to five Ba, two equivalent Sr, and two equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Eu by Materials Project

Sr3Eu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Eu atoms to form SrSr8Eu4 cuboctahedra that share corners with twelve equivalent SrSr8Eu4 cuboctahedra, edges with eight equivalent EuSr12 cuboctahedra, edges with sixteen equivalent SrSr8Eu4 cuboctahedra, faces with four equivalent EuSr12 cuboctahedra, and faces with fourteen equivalent SrSr8Eu4 cuboctahedra. All Sr–Sr bond lengths are 4.23 Å. All Sr–Eu bond lengths are 4.23 Å. Eu is bonded to twelve equivalent Sr atoms to form EuSr12 cuboctahedra that share corners with twelve equivalent EuSr12 cuboctahedra, edges with twenty-four equivalent SrSr8Eu4 cuboctahedra, faces with six equivalent EuSr12 cuboctahedra, and faces with twelve equivalent SrSr8Eu4 cuboctahedra.

36 MATERIALS SCIENCE↗