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DOE OSTI2020

Materials Data on Sr2Fe23O38 by Materials Project

Sr2Fe23O38 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–3.00 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–3.05 Å. There are twenty-three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.86–2.03 Å. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is three shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the sixth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the ninth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–64°. There are a spread of Fe–O bond distances ranging from 1.88–2.34 Å. In the tenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.90–2.14 Å. In the fifteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.18 Å. In the sixteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the seventeenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the eighteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.93 Å) and two longer (1.95 Å) Fe–O bond length. In the nineteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the twentieth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the twenty-first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the twenty-second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.93–2.16 Å. In the twenty-third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fifth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the eleventh O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the seventeenth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirty-first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirty-third O site, O is bonded in a rectangular see-saw-like geometry to four Fe atom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaTaAl3O12 by Materials Project

Sr3LaTaAl3O12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.93 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.86 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.86 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.89 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.96 Å) and two longer (1.99 Å) Ta–O bond length. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is two shorter (1.91 Å) and four longer (1.96 Å) Al–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Al atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Ta atoms. In the third O site, O is bonded to three Sr, one La, and two equivalent Al atoms to form distorted OSr3LaAl2 octahedra that share corners with two equivalent OSr3LaAl2 octahedra and faces with eight OSr4Al2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Al atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the sixth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with six OSr2La2Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the eighth O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the ninth O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the eleventh O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the twelfth O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaAl8 by Materials Project

Sr3CaAl8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to four Sr and twelve Al atoms. There are one shorter (3.51 Å) and three longer (3.59 Å) Sr–Sr bond lengths. There are a spread of Sr–Al bond distances ranging from 3.41–3.43 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to one Sr, three equivalent Ca, and twelve Al atoms. All Sr–Ca bond lengths are 3.58 Å. There are a spread of Sr–Al bond distances ranging from 3.36–3.43 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr, one Ca, and twelve Al atoms. The Sr–Ca bond length is 3.49 Å. There are a spread of Sr–Al bond distances ranging from 3.41–3.44 Å. Ca is bonded in a 12-coordinate geometry to four Sr and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.36–3.43 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Sr, three equivalent Ca, and six Al atoms to form AlSr3Ca3Al6 cuboctahedra that share corners with eighteen AlSr6Al6 cuboctahedra, edges with six equivalent AlSr3Ca3Al6 cuboctahedra, and faces with eighteen AlSr4Ca2Al6 cuboctahedra. There are three shorter (2.87 Å) and three longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Sr and six Al atoms to form AlSr6Al6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six equivalent AlSr6Al6 cuboctahedra, and faces with eighteen AlSr4Ca2Al6 cuboctahedra. There are three shorter (2.90 Å) and three longer (2.91 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Sr, two equivalent Ca, and six Al atoms to form AlSr4Ca2Al6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six AlSr4Ca2Al6 cuboctahedra, and faces with eighteen AlSr3Ca3Al6 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.93 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to five Sr, one Ca, and six Al atoms to form AlSr5CaAl6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six AlSr4Ca2Al6 cuboctahedra, and faces with eighteen AlSr3Ca3Al6 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.94 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2(BO2)11 by Materials Project

Sr2(BO2)11 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two Sr2(BO2)11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.97 Å. In the second Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.95 Å. There are eleven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the eleventh B site, B is bonded in a 3-coordinate geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.30–1.41 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Sr and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Sr and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Sr and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a single-bond geometry to one B atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Sr and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Sr and two B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Sr and two B atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one B atom. In the nineteenth O site, O is bonded in a single-bond geometry to one B atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Sr and one B atom. In the twenty-second O site, O is bonded in a single-bond geometry to one Sr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to five Sr and four Mg atoms. There are a spread of Sr–Sr bond distances ranging from 3.86–4.01 Å. There are two shorter (3.42 Å) and two longer (3.50 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded to seven Sr and five Mg atoms to form a mixture of distorted corner and face-sharing SrSr7Mg5 cuboctahedra. There are two shorter (4.01 Å) and two longer (4.03 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.73–3.87 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Sr and six Mg atoms. Both Sr–Sr bond lengths are 4.03 Å. There are a spread of Sr–Mg bond distances ranging from 3.33–3.92 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.45 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to five Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.29 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Sr and two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Sr and six Mg atoms. Both Sr–Sr bond lengths are 3.89 Å. There are two shorter (3.43 Å) and four longer (3.71 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to four equivalent Sr and four Mg atoms. All Sr–Sr bond lengths are 3.87 Å. There are two shorter (3.47 Å) and two longer (3.65 Å) Sr–Mg bond lengths. In the third Sr site, Sr is bonded to eight Sr and four Mg atoms to form a mixture of distorted face and corner-sharing SrSr8Mg4 cuboctahedra. Both Sr–Sr bond lengths are 3.98 Å. There are two shorter (3.92 Å) and two longer (4.01 Å) Sr–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Sr atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to six Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to four Sr and two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAg by Materials Project

SrAg crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.36–3.49 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.36–3.49 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.38–3.48 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.37–3.48 Å. In the fifth Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.37–3.49 Å. There are five inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.95 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.95 Å. In the third Ag site, Ag is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.95 Å. In the fourth Ag site, Ag is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ag atoms. In the fifth Ag site, Ag is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Fe2P3(O6F)2 by Materials Project

Sr2Fe2P3(O6F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.75 Å. There are a spread of Sr–F bond distances ranging from 2.55–2.65 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.81 Å. There are a spread of Sr–F bond distances ranging from 2.61–2.83 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. The Fe–F bond length is 2.10 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. The Fe–F bond length is 2.12 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO5F octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO5F octahedra. The corner-sharing octahedra tilt angles range from 14–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr, one Fe, and one P atom. In the ninth O site, O is bonded in a linear geometry to one Fe and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom. In the twelfth O site, O is bonded in a linear geometry to one Fe and one P atom. There are two inequivalent F sites. In the first F site, F is bonded to three Sr and one Fe atom to form a mixture of distorted edge and corner-sharing FSr3Fe tetrahedra. In the second F site, F is bonded to three Sr and one Fe atom to form a mixture of distorted edge and corner-sharing FSr3Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6As19Rh30 by Materials Project

Sr6Rh30As19 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Rh and six As atoms. There are a spread of Sr–Rh bond distances ranging from 3.23–3.27 Å. There are a spread of Sr–As bond distances ranging from 3.12–3.16 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to seven Rh and six As atoms. There are a spread of Sr–Rh bond distances ranging from 3.24–3.47 Å. There are a spread of Sr–As bond distances ranging from 3.12–3.16 Å. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded to one Rh and four As atoms to form distorted RhAs4Rh tetrahedra that share corners with six RhAs4Rh tetrahedra, edges with two equivalent RhAs4Rh2 tetrahedra, and a faceface with one RhAs4Rh2 tetrahedra. The Rh–Rh bond length is 2.89 Å. There are a spread of Rh–As bond distances ranging from 2.45–2.60 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Sr, two equivalent Rh, and four As atoms. Both Rh–Rh bond lengths are 2.85 Å. There are a spread of Rh–As bond distances ranging from 2.48–2.56 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Sr and four As atoms. There are a spread of Rh–As bond distances ranging from 2.48–2.57 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Rh–As bond lengths. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Rh–As bond lengths. In the sixth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Sr and four As atoms. There are a spread of Rh–As bond distances ranging from 2.48–2.57 Å. In the seventh Rh site, Rh is bonded in a 12-coordinate geometry to three Sr, five Rh, and four As atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Rh–Rh bond lengths. There are a spread of Rh–As bond distances ranging from 2.48–2.58 Å. In the eighth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Sr and four As atoms. There are a spread of Rh–As bond distances ranging from 2.49–2.55 Å. In the ninth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Sr and four As atoms. There are a spread of Rh–As bond distances ranging from 2.49–2.55 Å. In the tenth Rh site, Rh is bonded to two equivalent Rh and four As atoms to form a mixture of distorted face, edge, and corner-sharing RhAs4Rh2 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.41–2.55 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to two equivalent Sr and six Rh atoms. In the second As site, As is bonded in a 8-coordinate geometry to two equivalent Sr and six Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms. In the seventh As site, As is bonded in a distorted octahedral geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaAl8(SiO5)8 by Materials Project

Sr3CaAl8(SiO5)8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.14 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.68 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Al atoms. In the second O site, O is bonded in a water-like geometry to two Al atoms. In the third O site, O is bonded in a water-like geometry to two Al atoms. In the fourth O site, O is bonded in a water-like geometry to two Al atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Sr atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Sr and one Ca atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Sr atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Sr, two Al, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Sr, two Al, and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Sr, two Al, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two equivalent Si atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH6Cl2O11 by Materials Project

SrH6O11Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.93 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the ninth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the eleventh O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourteenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the twenty-first O site, O is bonded in a linear geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the twenty-second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2In4Pt3 by Materials Project

Sr2Pt3In4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to six Pt and ten In atoms. There are two shorter (3.35 Å) and four longer (3.56 Å) Sr–Pt bond lengths. There are a spread of Sr–In bond distances ranging from 3.59–3.81 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Pt and nine In atoms. All Sr–Pt bond lengths are 3.46 Å. There are six shorter (3.73 Å) and three longer (3.74 Å) Sr–In bond lengths. In the third Sr site, Sr is bonded in a 1-coordinate geometry to five Pt and eight In atoms. There are one shorter (2.99 Å) and four longer (3.25 Å) Sr–Pt bond lengths. There are a spread of Sr–In bond distances ranging from 3.39–3.44 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. There are a spread of Pt–In bond distances ranging from 2.69–2.85 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Sr and six In atoms. There are two shorter (2.74 Å) and four longer (2.96 Å) Pt–In bond lengths. In the third Pt site, Pt is bonded in a 9-coordinate geometry to four Sr and five In atoms. There are a spread of Pt–In bond distances ranging from 2.79–2.84 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to five Sr and four Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to four Sr and four Pt atoms. In the third In site, In is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Pt atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to four Sr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ge5N2 by Materials Project

Sr6Ge5N2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to four Ge and two equivalent N atoms. There are a spread of Sr–Ge bond distances ranging from 3.37–3.60 Å. Both Sr–N bond lengths are 2.75 Å. In the second Sr site, Sr is bonded in a distorted single-bond geometry to six Ge and one N atom. There are a spread of Sr–Ge bond distances ranging from 3.27–3.47 Å. The Sr–N bond length is 2.45 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.10–3.53 Å. In the fourth Sr site, Sr is bonded in a 4-coordinate geometry to two equivalent Ge and four equivalent N atoms. Both Sr–Ge bond lengths are 3.65 Å. All Sr–N bond lengths are 2.81 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted water-like geometry to one Sr and two equivalent N atoms. Both Ge–N bond lengths are 1.90 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ge atoms. N is bonded to five Sr and one Ge atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ge octahedra. The corner-sharing octahedral tilt angles are 52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11Ga4Sn3 by Materials Project

Sr11Ga4Sn3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent Ga and three equivalent Sn atoms. All Sr–Ga bond lengths are 3.41 Å. All Sr–Sn bond lengths are 3.53 Å. In the second Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr, two equivalent Ga, and two equivalent Sn atoms. The Sr–Sr bond length is 4.10 Å. Both Sr–Ga bond lengths are 3.42 Å. Both Sr–Sn bond lengths are 3.52 Å. In the third Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. In the fourth Sr site, Sr is bonded in an octahedral geometry to six equivalent Sn atoms. All Sr–Sn bond lengths are 3.75 Å. Ga is bonded in a 9-coordinate geometry to six Sr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.76 Å. Sn is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11Al4Sn3 by Materials Project

Sr11Al4Sn3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent Al and three equivalent Sn atoms. All Sr–Al bond lengths are 3.47 Å. All Sr–Sn bond lengths are 3.54 Å. In the second Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr, two equivalent Al, and two equivalent Sn atoms. The Sr–Sr bond length is 4.13 Å. Both Sr–Al bond lengths are 3.46 Å. Both Sr–Sn bond lengths are 3.54 Å. In the third Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. In the fourth Sr site, Sr is bonded in a distorted octahedral geometry to six equivalent Sn atoms. All Sr–Sn bond lengths are 3.79 Å. Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.73 Å. Sn is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11(Ge2N3)2 by Materials Project

Sr11Ge4N6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 1-coordinate geometry to two equivalent Ge and three equivalent N atoms. Both Sr–Ge bond lengths are 3.29 Å. There are one shorter (2.47 Å) and two longer (2.82 Å) Sr–N bond lengths. In the second Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent Ge and two equivalent N atoms. There are one shorter (3.35 Å) and one longer (3.79 Å) Sr–Ge bond lengths. Both Sr–N bond lengths are 2.62 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to five N atoms. There are one shorter (2.45 Å) and four longer (2.93 Å) Sr–N bond lengths. In the fourth Sr site, Sr is bonded in a linear geometry to four equivalent Ge and two equivalent N atoms. All Sr–Ge bond lengths are 3.66 Å. Both Sr–N bond lengths are 2.71 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a water-like geometry to two equivalent N atoms. Both Ge–N bond lengths are 1.86 Å. In the second Ge site, Ge is bonded to twelve Sr atoms to form distorted GeSr12 cuboctahedra that share corners with four equivalent GeSr12 cuboctahedra, faces with four equivalent GeSr12 cuboctahedra, and faces with eight equivalent NSr6 octahedra. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight equivalent Sr atoms. There are two inequivalent N sites. In the first N site, N is bonded to five Sr and one Ge atom to form a mixture of distorted edge, face, and corner-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 32–74°. In the second N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with nine NSr5Ge octahedra and faces with four equivalent GeSr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–74°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11Al4In3 by Materials Project

Sr11In3Al4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent In and three equivalent Al atoms. All Sr–In bond lengths are 3.60 Å. All Sr–Al bond lengths are 3.44 Å. In the second Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr, two equivalent In, and two equivalent Al atoms. The Sr–Sr bond length is 4.17 Å. Both Sr–In bond lengths are 3.57 Å. Both Sr–Al bond lengths are 3.49 Å. In the third Sr site, Sr is bonded in a distorted octahedral geometry to six equivalent In atoms. All Sr–In bond lengths are 3.84 Å. In the fourth Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. In is bonded in a 9-coordinate geometry to nine Sr atoms. Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11In3Ga4 by Materials Project

Sr11In3Ga4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr, two equivalent In, and two equivalent Ga atoms. The Sr–Sr bond length is 4.14 Å. Both Sr–In bond lengths are 3.55 Å. Both Sr–Ga bond lengths are 3.44 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent In and three equivalent Ga atoms. All Sr–In bond lengths are 3.59 Å. All Sr–Ga bond lengths are 3.39 Å. In the third Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. In the fourth Sr site, Sr is bonded in an octahedral geometry to six equivalent In atoms. All Sr–In bond lengths are 3.79 Å. In is bonded in a 9-coordinate geometry to nine Sr atoms. Ga is bonded in a 9-coordinate geometry to six Sr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗