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DOE OSTI2020

Materials Data on Sr5Bi3 by Materials Project

Sr5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to five Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.29–4.05 Å. In the second Sr site, Sr is bonded to five Bi atoms to form a mixture of distorted edge, corner, and face-sharing SrBi5 square pyramids. There are a spread of Sr–Bi bond distances ranging from 3.41–3.65 Å. In the third Sr site, Sr is bonded to five Bi atoms to form a mixture of distorted edge, corner, and face-sharing SrBi5 square pyramids. There are a spread of Sr–Bi bond distances ranging from 3.47–3.55 Å. In the fourth Sr site, Sr is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.31–3.72 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to seven Sr atoms to form distorted edge-sharing BiSr7 pentagonal bipyramids. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Mg19Ge12 by Materials Project

Sr5Mg19Ge12 crystallizes in the hexagonal P-62m 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 ten Mg and six Ge atoms. There are a spread of Sr–Mg bond distances ranging from 3.48–3.84 Å. There are four shorter (3.43 Å) and two longer (3.48 Å) Sr–Ge bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Sr–Ge bond lengths are 3.41 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.85 Å) and four longer (3.14 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to two equivalent Sr and four Ge atoms to form MgSr2Ge4 tetrahedra that share corners with twelve MgSr2Ge4 tetrahedra, edges with two equivalent MgSrGe4 tetrahedra, and faces with four equivalent MgSr2Ge4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.74 Å) Mg–Ge bond lengths. In the third Mg site, Mg is bonded to two equivalent Sr and four Ge atoms to form a mixture of edge, face, and corner-sharing MgSr2Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.76–2.84 Å. In the fourth Mg site, Mg is bonded to one Sr and four Ge atoms to form MgSrGe4 tetrahedra that share corners with ten MgSr2Ge4 tetrahedra, edges with three MgSr2Ge4 tetrahedra, and faces with three MgSrGe4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.73–2.84 Å. In the fifth Mg site, Mg is bonded in a trigonal planar geometry to six equivalent Sr and three equivalent Ge atoms. All Mg–Ge bond lengths are 2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sr and seven Mg atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sr and five Mg atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sr and seven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Be3Ge5 by Materials Project

Sr4Be3Ge5 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to three equivalent Be and nine Ge atoms to form a mixture of edge and face-sharing SrBe3Ge9 cuboctahedra. All Sr–Be bond lengths are 3.26 Å. There are three shorter (3.26 Å) and six longer (3.41 Å) Sr–Ge bond lengths. In the second Sr site, Sr is bonded to six Be and six Ge atoms to form a mixture of edge and face-sharing SrBe6Ge6 cuboctahedra. There are three shorter (3.34 Å) and three longer (3.35 Å) Sr–Be bond lengths. All Sr–Ge bond lengths are 3.34 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded in a distorted trigonal planar geometry to six Sr and three equivalent Ge atoms. All Be–Ge bond lengths are 2.41 Å. In the second Be site, Be is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Ge atoms. All Be–Ge bond lengths are 2.41 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.41 Å. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to six Sr and three equivalent Be atoms. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Be atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2NF by Materials Project

Sr2NF crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to three N3- and three F1- atoms to form distorted SrN3F3 octahedra that share corners with five SrN3F3 octahedra, corners with two equivalent SrN3F2 trigonal bipyramids, edges with seven SrN3F3 octahedra, edges with two equivalent SrN3F2 trigonal bipyramids, and a faceface with one SrN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are one shorter (2.56 Å) and two longer (2.62 Å) Sr–N bond lengths. There are one shorter (2.68 Å) and two longer (3.05 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded to three N3- and two F1- atoms to form distorted SrN3F2 trigonal bipyramids that share corners with six SrN3F3 octahedra, corners with three equivalent SrN3F2 trigonal bipyramids, and edges with seven SrN3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–82°. There are two shorter (2.54 Å) and one longer (2.59 Å) Sr–N bond lengths. There are one shorter (2.49 Å) and one longer (3.07 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded to three N3- and three F1- atoms to form SrN3F3 octahedra that share corners with six SrN3F3 octahedra, edges with ten SrN3F3 octahedra, and edges with two equivalent SrN3F2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Sr–N bond distances ranging from 2.61–2.63 Å. There are a spread of Sr–F bond distances ranging from 2.60–2.81 Å. In the fourth Sr2+ site, Sr2+ is bonded to three N3- and three F1- atoms to form SrN3F3 octahedra that share corners with five SrN3F3 octahedra, a cornercorner with one SrN3F2 trigonal bipyramid, and edges with twelve SrN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.59 Å) and one longer (2.62 Å) Sr–N bond lengths. There are two shorter (2.81 Å) and one longer (2.82 Å) Sr–F bond lengths. In the fifth Sr2+ site, Sr2+ is bonded to three N3- and three F1- atoms to form SrN3F3 octahedra that share corners with five SrN3F3 octahedra, a cornercorner with one SrN3F2 trigonal bipyramid, and edges with twelve SrN3F3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.60 Å) and two longer (2.61 Å) Sr–N bond lengths. There are one shorter (2.59 Å) and two longer (2.80 Å) Sr–F bond lengths. In the sixth Sr2+ site, Sr2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing SrN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Sr–N bond lengths are 2.60 Å. There are two shorter (2.77 Å) and one longer (2.82 Å) Sr–F bond lengths. In the seventh Sr2+ site, Sr2+ is bonded to three N3- and three F1- atoms to form SrN3F3 octahedra that share corners with four SrN3F3 octahedra, corners with two equivalent SrN3F2 trigonal bipyramids, edges with eleven SrN3F3 octahedra, and an edgeedge with one SrN3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.58 Å) and two longer (2.60 Å) Sr–N bond lengths. There are two shorter (2.78 Å) and one longer (2.82 Å) Sr–F bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sr2+ atoms to form NSr6 octahedra that share corners with five FSr6 octahedra, a cornercorner with one FSr4 tetrahedra, edges with four FSr6 octahedra, and edges with six NSr6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second N3- site, N3- is bonded to six Sr2+ atoms to form NSr6 octahedra that share corners with four FSr6 octahedra, corners with two equivalent FSr4 tetrahedra, edges with three FSr6 octahedra, and edges with six NSr6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the third N3- site, N3- is bonded to six Sr2+ atoms to form NSr6 octahedra that share corners with three equivalent FSr6 octahedra, corners with three equivalent FSr4 tetrahedra, edges with two equivalent FSr6 octahedra, and edges with six NSr6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth N3- site, N3- is bonded to six Sr2+ atoms to form NSr6 octahedra that share corners with three equivalent FSr6 octahedra, edges with six NSr6 octahedra, and edges with six FSr6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Sr2+ atoms to form distorted FSr4 tetrahedra that share corners with twelve NSr6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six Sr2+ atoms. In the third F1- site, F1- is bonded to six Sr2+ atoms to form FSr6 octahedra that share corners with six NSr6 octahedra, edges with five FSr6 octahedra, and edges with six NSr6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. In the fourth F1- site, F1- is bonded to six Sr2+ atoms to form FSr6 octahedra that share corners with six NSr6 octahedra, edges with four FSr6 octahedra, and edges with six NSr6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fifth F1- site, F1- is bonded to six Sr2+ atoms to form FSr6 octahedra that share corners with six NSr6 octahedra, edges with six NSr6 octahedra, and edges with six FSr6 octahedra. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10P6BrO24F by Materials Project

Sr10P6O24BrF crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.89 Å. Both Sr–Br bond lengths are 3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–2.91 Å. The Sr–F bond length is 2.44 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 2.59–3.01 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. The Sr–F bond length is 2.44 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.54–2.88 Å. The Sr–F bond length is 2.45 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. Both Sr–Br bond lengths are 3.20 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.87 Å. Both Sr–Br bond lengths are 3.20 Å. In the eighth 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 2.59–3.02 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrSr6O6 cuboctahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrSr6O6 cuboctahedra. All P–O bond lengths are 1.56 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrSr6O6 cuboctahedra. All P–O bond lengths are 1.56 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.26 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.29 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.30 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. Br1- is bonded to six Sr2+ and six O2- atoms to form distorted BrSr6O6 cuboctahedra that share corners with six PO4 tetrahedra and faces with two equivalent BrSr6O6 cuboctahedra. F1- is bonded in a trigonal planar geometry to three Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Pr10Al12Si18(N2O)18 by Materials Project

Sr(SrPr5Al6Si9(N2O)9)2 is Chalcostibite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two strontium molecules and one SrPr5Al6Si9(N2O)9 framework. In the SrPr5Al6Si9(N2O)9 framework, Sr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Sr–N bond distances ranging from 2.62–3.10 Å. There are a spread of Sr–O bond distances ranging from 2.65–3.09 Å. There are six inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Pr–N bond distances ranging from 2.55–3.09 Å. There are a spread of Pr–O bond distances ranging from 2.43–3.13 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Pr–N bond distances ranging from 2.55–3.05 Å. There are a spread of Pr–O bond distances ranging from 2.41–3.10 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Pr–N bond distances ranging from 2.53–3.11 Å. There are a spread of Pr–O bond distances ranging from 2.40–3.17 Å. In the fourth Pr site, Pr is bonded in a 2-coordinate geometry to five N and five O atoms. There are a spread of Pr–N bond distances ranging from 2.53–3.11 Å. There are a spread of Pr–O bond distances ranging from 2.42–3.18 Å. In the fifth Pr site, Pr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Pr–N bond distances ranging from 2.55–3.07 Å. There are a spread of Pr–O bond distances ranging from 2.42–3.13 Å. In the sixth Pr site, Pr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Pr–N bond distances ranging from 2.55–3.05 Å. There are a spread of Pr–O bond distances ranging from 2.47–3.10 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN3O tetrahedra. There is two shorter (1.84 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.81 Å. In the third Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.89 Å. The Al–O bond length is 1.80 Å. In the fourth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.84 Å) and one longer (1.87 Å) Al–N bond length. The Al–O bond length is 1.79 Å. In the fifth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.88 Å. The Al–O bond length is 1.80 Å. In the sixth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the seventh Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN3O tetrahedra. There is two shorter (1.83 Å) and one longer (1.89 Å) Al–N bond length. The Al–O bond length is 1.80 Å. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two SiN3O tetrahedra and corners with four AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.67 Å. In the fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two equivalent SiN3O tetrahedra and corners with four AlN3O tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the sixth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN3O tetrahedra. There is one shorter (1.72 Å) and two longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.65 Å. In the seventh Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.76 Å. The Si–O bond length is 1.67 Å. In the eighth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is two shorter (1.74 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two SiN3O tetrahedra and corners with four AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two SiN3O tetrahedra and corners with four AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. In the eleventh Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. There are twenty-one inequivalent N sites. In the first N site, N is bonded in a 4-coordinate geometry to one Pr, one Al, and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Pr, two Al, and one Si atom. In the third N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the fourth N site, N is bonded in a 2-coordinate geometry to one Sr, two Pr, and two Si atoms. In the fifth N site, N is bonded in a 2-coordinate geometry to one Sr, two Pr, and two Si atoms. In the sixth N site, N is bonded to one Pr, one Al, and two Si atoms to form distorted NPrAlSi2 trigonal pyramids that share corners with two OPr4 tetrahedra and corners with two NPrAlSi2 trigonal pyramids. In the seventh N site, N is bonded in a trigonal planar geometry to one Sr, two Al, and one Si atom. In the eighth N site, N is bonded to one Pr, one Al, and two Si atoms to form distorted NPrAlSi2 tetrahedra that share a cornercorner with one NPrAlSi2 tetrahedra, corners with two OSrPr3 tetrahedra, and a cornercorner with one NSrAlSi2 trigonal pyramid. In the ninth N site, N is bonded in a 2-coordinate geometry to one Sr, two Pr, and two Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to one Pr, two Al, and one Si atom. In the eleventh N site, N is bonded in a trigonal planar geometry to one Pr, two Al, and one Si atom. In the twelfth N site, N is bonded to one Pr, one Al, and two Si atoms to form distorted NPrAlSi2 tetrahedra that share a cornercorner with one NPrAlSi2 tetrahedra, corners with two OPr4 tetrahedra, and a cornercorner with one NSrAlSi2 trigonal pyramid. In the thirteenth N site, N is bonded to one Sr, one Al, and two Si atoms to form distorted NSrAlSi2 trigonal pyramids that share corners with two NPrAlSi2 tetrahedra and corners with two OSrPr3 tetrahedra. In the fourteenth N site, N is bonded in a trigonal planar geometry to one Pr, two Al, and one Si atom. In the fifteenth N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the sixteenth N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the seventeenth N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the eighteenth N site, N is bonded to one Pr, one Al, and two equivalent Si atoms to form distorted NPrAlSi2 trigonal pyramids that share corners with two equivalent OSrPr3 tetrahedra and corners with two equivalent NPrAlSi2 trigonal pyramids. In the nineteenth N site, N is bonded to one Pr, one Al, and two equivalent Si atoms to form distorted NPrAlSi2 trigonal pyramids that share corners with two equivalent OPr4 tetrahedra. In the twentieth N site, N is bonded in a trigonal planar geometry to one Pr, two equivalent Al, and one Si atom. In the twenty-first N site, N is bonded in a trigonal planar geometry to one Pr, two equivalent Al, and one Si atom. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Pr, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to three Pr, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Sr, two Pr, one Al, and one Si atom. In the fourth O site, O is bonded to four Pr atoms to form distorted OPr4 tetrahedra that share corners with two NPrAlSi2 tetrahedra, corners with four OPr4 tetrahedra, and corners with two NPrAlSi2 trigonal pyramids. In the fifth O site, O is bonded to one Sr and three Pr atoms to form distorted OSrPr3 tetrahedra that share a cornercorner with one NPrAlSi2 tetrahedra, corners with four OPr4 tetrahedra, and corners with two NSrAlSi2 trigonal pyramids. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr, two Pr, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to three Pr, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sr, two Pr, one Al, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to three Pr, one Al, and one Si atom. In the tenth O site, O is bonded to one Sr and three Pr atoms to form OSrPr3 tetrahedra that share a cornercorner with one NPrAlSi2 tetrahedra, corners with four OPr4 tetrahedra, and corners with two NSrAlSi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Nd10Al12Si18(N2O)18 by Materials Project

Sr(SrNd5Al6Si9(N2O)9)2 is Chalcostibite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two strontium molecules and one SrNd5Al6Si9(N2O)9 framework. In the SrNd5Al6Si9(N2O)9 framework, Sr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Sr–N bond distances ranging from 2.60–3.08 Å. There are a spread of Sr–O bond distances ranging from 2.65–3.08 Å. There are six inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.50–3.09 Å. There are a spread of Nd–O bond distances ranging from 2.46–3.12 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.49–3.12 Å. There are a spread of Nd–O bond distances ranging from 2.39–3.19 Å. In the third Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.51–3.10 Å. There are a spread of Nd–O bond distances ranging from 2.40–3.15 Å. In the fourth Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.50–3.11 Å. There are a spread of Nd–O bond distances ranging from 2.41–3.19 Å. In the fifth Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.52–3.10 Å. There are a spread of Nd–O bond distances ranging from 2.42–3.14 Å. In the sixth Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.51–3.08 Å. There are a spread of Nd–O bond distances ranging from 2.38–3.14 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.89 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the third Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the fourth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.79 Å. In the fifth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN3O tetrahedra. There is two shorter (1.83 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the sixth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.89 Å. The Al–O bond length is 1.80 Å. In the seventh Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.87 Å. The Al–O bond length is 1.78 Å. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two SiN3O tetrahedra and corners with four AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is two shorter (1.74 Å) and one longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two SiN3O tetrahedra and corners with four AlN3O tetrahedra. There is three shorter (1.72 Å) and one longer (1.74 Å) Si–N bond length. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the sixth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the seventh Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.67 Å. In the eighth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.65 Å. In the ninth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is two shorter (1.73 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.67 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two SiN3O tetrahedra and corners with four AlN3O tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two equivalent SiN3O tetrahedra and corners with four AlN3O tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. There are twenty-one inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Nd, two Al, and one Si atom. In the second N site, N is bonded in a 2-coordinate geometry to three Nd and two Si atoms. In the third N site, N is bonded in a 2-coordinate geometry to three Nd and two Si atoms. In the fourth N site, N is bonded in a trigonal planar geometry to one Nd, two Al, and one Si atom. In the fifth N site, N is bonded to one Nd, one Al, and two Si atoms to form distorted NNdAlSi2 tetrahedra that share a cornercorner with one NNdAlSi2 tetrahedra, corners with two OSrNd3 tetrahedra, and a cornercorner with one NSrAlSi2 trigonal pyramid. In the sixth N site, N is bonded in a trigonal planar geometry to one Nd, two equivalent Al, and one Si atom. In the seventh N site, N is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Si atoms. In the eighth N site, N is bonded to one Nd, one Al, and two Si atoms to form distorted NNdAlSi2 trigonal pyramids that share corners with two OSrNd3 tetrahedra and corners with two NNdAlSi2 trigonal pyramids. In the ninth N site, N is bonded in a trigonal planar geometry to one Nd, two Al, and one Si atom. In the tenth N site, N is bonded to one Nd, one Al, and two equivalent Si atoms to form distorted NNdAlSi2 trigonal pyramids that share corners with two equivalent ONd4 tetrahedra. In the eleventh N site, N is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to one Nd, two Al, and one Si atom. In the thirteenth N site, N is bonded in a 2-coordinate geometry to three Nd and two Si atoms. In the fourteenth N site, N is bonded in a 4-coordinate geometry to one Nd, one Al, and two Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to one Sr, two Al, and one Si atom. In the sixteenth N site, N is bonded to one Nd, one Al, and two equivalent Si atoms to form distorted NNdAlSi2 trigonal pyramids that share corners with two equivalent OSrNd3 tetrahedra and corners with two equivalent NNdAlSi2 trigonal pyramids. In the seventeenth N site, N is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Si atoms. In the eighteenth N site, N is bonded in a 2-coordinate geometry to three Nd and two Si atoms. In the nineteenth N site, N is bonded to one Nd, one Al, and two Si atoms to form distorted NNdAlSi2 tetrahedra that share a cornercorner with one NNdAlSi2 tetrahedra, corners with two OSrNd3 tetrahedra, and a cornercorner with one NSrAlSi2 trigonal pyramid. In the twentieth N site, N is bonded in a trigonal planar geometry to one Nd, two equivalent Al, and one Si atom. In the twenty-first N site, N is bonded to one Sr, one Al, and two Si atoms to form distorted NSrAlSi2 trigonal pyramids that share corners with two NNdAlSi2 tetrahedra and corners with two OSrNd3 tetrahedra. There are ten inequivalent O sites. In the first O site, O is bonded to four Nd atoms to form distorted ONd4 tetrahedra that share corners with two NNdAlSi2 tetrahedra, corners with four OSrNd3 tetrahedra, and corners with two NNdAlSi2 trigonal pyramids. In the second O site, O is bonded in a 2-coordinate geometry to three Nd, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to three Nd, one Al, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to three Nd, one Al, and one Si atom. In the fifth O site, O is bonded to one Sr and three Nd atoms to form distorted OSrNd3 tetrahedra that share a cornercorner with one NNdAlSi2 tetrahedra, corners with four OSrNd3 tetrahedra, and corners with two NNdAlSi2 trigonal pyramids. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to three Nd, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, one Al, and one Si atom. In the ninth O site, O is bonded to one Sr and three Nd atoms to form distorted OSrNd3 tetrahedra that share a cornercorner with one NNdAlSi2 tetrahedra, corners with four OSrNd3 tetrahedra, and corners with two NNdAlSi2 trigonal pyramids. In the tenth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Sr atoms to form a mixture of face, edge, and corner-sharing SrSr12 cuboctahedra. All Sr–Sr bond lengths are 4.26 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Mg bond lengths are 3.59 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Mg atoms. All Sr–Mg bond lengths are 3.58 Å. Mg is bonded in a 6-coordinate geometry to six Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Al7Ge by Materials Project

Sr2Al7Ge crystallizes in the tetragonal P4mm 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 twelve Al and four equivalent Ge atoms. There are a spread of Sr–Al bond distances ranging from 3.42–3.57 Å. All Sr–Ge bond lengths are 3.42 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Sr–Al bond distances ranging from 3.42–3.57 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four Sr, two equivalent Al, and two equivalent Ge atoms. Both Al–Al bond lengths are 2.66 Å. Both Al–Ge bond lengths are 2.68 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Sr and four Al atoms. All Al–Al bond lengths are 2.67 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to four equivalent Sr and five Al atoms. The Al–Al bond length is 2.63 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Sr and five Al atoms. In the fifth Al site, Al is bonded in a distorted single-bond geometry to four equivalent Sr, four equivalent Al, and one Ge atom. The Al–Ge bond length is 2.61 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sr and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5ZnCd4 by Materials Project

Sr5Cd4Zn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Zn atoms. All Sr–Cd bond lengths are 3.54 Å. All Sr–Zn bond lengths are 3.45 Å. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight Cd atoms. All Sr–Cd bond lengths are 3.50 Å. In the third Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Sr–Cd bond lengths are 3.50 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a body-centered cubic geometry to eight Sr atoms. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight Sr atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LiMgSi3 by Materials Project

LiSr2MgSi3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to two equivalent Sr, one Mg, and four Si atoms. Both Li–Sr bond lengths are 3.19 Å. The Li–Mg bond length is 2.82 Å. There are a spread of Li–Si bond distances ranging from 2.76–2.86 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Sr–Si bond distances ranging from 3.23–3.36 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Li, three equivalent Mg, and six Si atoms. There are one shorter (3.30 Å) and two longer (3.33 Å) Sr–Mg bond lengths. There are a spread of Sr–Si bond distances ranging from 3.24–3.35 Å. Mg is bonded in a 12-coordinate geometry to one Li, three equivalent Sr, and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.86 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Li, three Sr, and three equivalent Mg atoms. In the second Si site, Si is bonded in a 1-coordinate geometry to six Sr, one Mg, and two equivalent Si atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to one Li, six Sr, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2P7Rh12 by Materials Project

Sr2Rh12P7 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 to twelve Rh and six equivalent P atoms to form distorted SrP6Rh12 cuboctahedra that share corners with six equivalent SrP6Rh6 cuboctahedra, corners with three equivalent PRh6 octahedra, corners with twelve RhSrP4 tetrahedra, edges with three equivalent RhSrP4 tetrahedra, and faces with two equivalent SrP6Rh12 cuboctahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sr–Rh bond distances ranging from 3.13–3.43 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Sr–P bond lengths. In the second Sr site, Sr is bonded to six equivalent Rh and six equivalent P atoms to form distorted SrP6Rh6 cuboctahedra that share corners with six equivalent SrP6Rh12 cuboctahedra, corners with twelve RhSrP4 tetrahedra, edges with three equivalent RhP4 tetrahedra, and faces with two equivalent SrP6Rh6 cuboctahedra. All Sr–Rh bond lengths are 3.13 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Sr–P bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to one Sr and four P atoms to form distorted RhSrP4 tetrahedra that share corners with four SrP6Rh12 cuboctahedra, corners with nine RhSrP4 tetrahedra, an edgeedge with one SrP6Rh12 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.32–2.51 Å. In the second Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four SrP6Rh12 cuboctahedra, corners with seven RhSrP4 tetrahedra, an edgeedge with one SrP6Rh6 cuboctahedra, and edges with two equivalent RhSrP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.33–2.52 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three Sr and four P atoms. There are a spread of Rh–P bond distances ranging from 2.41–2.53 Å. In the fourth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Sr and four P atoms. There are a spread of Rh–P bond distances ranging from 2.41–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded to six Rh atoms to form distorted PRh6 octahedra that share corners with three equivalent SrP6Rh12 cuboctahedra. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2(AlAg)5 by Materials Project

Sr2(AgAl)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted hexagonal planar geometry to six Ag and twelve Al atoms. There are two shorter (3.17 Å) and four longer (3.23 Å) Sr–Ag bond lengths. There are four shorter (3.56 Å) and eight longer (3.66 Å) Sr–Al bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to ten Ag and eight equivalent Al atoms. There are a spread of Sr–Ag bond distances ranging from 3.32–3.56 Å. All Sr–Al bond lengths are 3.63 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three Sr, two equivalent Ag, and four equivalent Al atoms. Both Ag–Ag bond lengths are 2.91 Å. All Ag–Al bond lengths are 2.73 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to three Sr and six Al atoms. There are four shorter (2.77 Å) and two longer (2.81 Å) Ag–Al bond lengths. In the third Ag site, Ag is bonded to four equivalent Sr, four equivalent Ag, and four equivalent Al atoms to form AgSr4Al4Ag4 cuboctahedra that share corners with four equivalent AgSr4Al4Ag4 cuboctahedra, corners with four equivalent AlSr4Al4Ag4 cuboctahedra, edges with two equivalent AgSr4Al4Ag4 cuboctahedra, and faces with two equivalent AgSr4Al4Ag4 cuboctahedra. All Ag–Al bond lengths are 2.85 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Sr, four equivalent Ag, and four equivalent Al atoms to form distorted AlSr4Al4Ag4 cuboctahedra that share corners with four equivalent AgSr4Al4Ag4 cuboctahedra, corners with four equivalent AlSr4Al4Ag4 cuboctahedra, edges with two equivalent AlSr4Al4Ag4 cuboctahedra, and faces with two equivalent AlSr4Al4Ag4 cuboctahedra. All Al–Al bond lengths are 2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Sr, five Ag, and three Al atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14Nb6O29 by Materials Project

Sr14Nb6O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Sr2+ sites. In the first 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 2.46–3.14 Å. In the second 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 2.49–2.68 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 square pyramids that share a cornercorner with one SrO6 octahedra, corners with three equivalent NbO6 octahedra, a cornercorner with one NbO5 trigonal bipyramid, and an edgeedge with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of Sr–O bond distances ranging from 2.39–3.22 Å. In the fourth 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 2.44–2.84 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 2.43–2.71 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–39°. There are a spread of Sr–O bond distances ranging from 2.44–2.70 Å. In the seventh 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 2.53–2.75 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 2.49–2.65 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 2.57–3.06 Å. In the tenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Sr–O bond distances ranging from 2.43–2.64 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 2.37–2.53 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 2.52–2.86 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three equivalent NbO6 octahedra, a cornercorner with one SrO6 square pyramid, and corners with three equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Sr–O bond distances ranging from 2.41–2.71 Å. In the fourteenth 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 2.54–2.78 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent SrO6 octahedra, a cornercorner with one SrO6 square pyramid, and an edgeedge with one SrO6 square pyramid. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Nb–O bond distances ranging from 1.91–2.01 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent SrO6 octahedra and corners with three equivalent SrO6 square pyramids. The corner-sharing octahedra tilt angles range from 16–39°. There are a spread of Nb–O bond distances ranging from 2.00–2.11 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Nb–O bond distances ranging from 1.88–2.04 Å. In the fifth Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Nb–O bond distances ranging from 1.89–2.12 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Nb–O bond distances ranging from 2.00–2.09 Å. There are twenty-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 to four Sr2+ and one Nb5+ atom to form distorted OSr4Nb square pyramids that share a cornercorner with one OSr4Nb square pyramid, a cornercorner with one OSr3Nb tetrahedra, an edgeedge with one OSr4Nb square pyramid, and an edgeedge with one OSr3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded to four Sr2+ and one Nb5+ atom to form distorted OSr4Nb square pyramids that share a cornercorner with one OSr4Nb square pyramid, corners with four OSr3Nb tetrahedra, an edgeedge with one OSr4Nb square pyramid, and an edgeedge with one OSr3Nb tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded to three Sr2+ and one Nb5+ atom to form distorted OSr3Nb tetrahedra that share corners with two equivalent OSr4Nb square pyramids and corners with two OSr2Nb2 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded to three Sr2+ and one Nb5+ atom to form distorted OSr3Nb tetrahedra that share corners with three OSr4Nb square pyramids, a cornercorner with one OSr3Nb tetrahedra, and edges with two OSr4Nb square pyramids. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded to two Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr2Nb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Sr2+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded to four Sr2+ and one Nb5+ atom to form distorted OSr4Nb square pyramids that share corners with two equivalent OSr3Nb tetrahedra, a cornercorner with one OSr4Nb trigonal bipyramid, and edges with two equivalent OSr4Nb trigonal bipyramids. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded to three Sr2+ and one Nb5+ atom to form distorted OSr3Nb tetrahedra that share corners with two equivalent OSr4Nb square pyramids, corners with two equivalent OSr4Nb trigonal bipyramids, and an edgeedge with one OSr2Nb2 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Sr2+ and one Nb5+ atom to form distorted OSr4Nb trigonal bipyramids that share a cornercorner with one OSr4Nb square pyramid, corners with two equivalent OSr3Nb tetrahedra, and edges with two equivalent OSr4Nb square pyramids. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Mg by Materials Project

Sr3Mg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight equivalent Sr and four equivalent Mg atoms to form distorted SrSr8Mg4 cuboctahedra that share corners with four equivalent SrSr8Mg4 cuboctahedra, corners with eight equivalent MgSr12 cuboctahedra, edges with twenty-four SrSr8Mg4 cuboctahedra, faces with six equivalent MgSr12 cuboctahedra, and faces with twelve SrSr8Mg4 cuboctahedra. All Sr–Sr bond lengths are 4.05 Å. All Sr–Mg bond lengths are 3.91 Å. In the second Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form SrSr8Mg4 cuboctahedra that share corners with twelve equivalent SrSr8Mg4 cuboctahedra, edges with eight equivalent MgSr12 cuboctahedra, edges with sixteen SrSr8Mg4 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with fourteen SrSr8Mg4 cuboctahedra. All Sr–Sr bond lengths are 3.91 Å. All Sr–Mg bond lengths are 4.05 Å. Mg is bonded to twelve Sr atoms to form MgSr12 cuboctahedra that share corners with four equivalent MgSr12 cuboctahedra, corners with eight equivalent SrSr8Mg4 cuboctahedra, edges with eight equivalent MgSr12 cuboctahedra, edges with sixteen equivalent SrSr8Mg4 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with fourteen SrSr8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Strontium isoscape of sub-Saharan Africa allows tracing origins of victims of the transatlantic slave trade

Abstract Strontium isotope ( 87 Sr/ 86 Sr) analysis with reference to strontium isotope landscapes (Sr isoscapes) allows reconstructing mobility and migration in archaeology, ecology, and forensics. However, despite the vast potential of research involving 87 Sr/ 86 Sr analysis particularly in Africa, Sr isoscapes remain unavailable for the largest parts of the continent. Here, we measure the 87 Sr/ 86 Sr ratios in 778 environmental samples from 24 African countries and combine this data with published data to model a bioavailable Sr isoscape for sub-Saharan Africa using random forest regression. We demonstrate the efficacy of this Sr isoscape, in combination with other lines of evidence, to trace the African roots of individuals from historic slavery contexts, particularly those with highly radiogenic 87 Sr/ 86 Sr ratios uncommon in the African Diaspora. Our study provides an extensive African 87 Sr/ 86 Sr dataset which includes scientifically marginalized regions of Africa, with significant implications for the archaeology of the transatlantic slave trade, wildlife ecology, conservation, and forensics.

Science & Technology - Other Topics↗
DOE OSTI2020

Materials Data on Sr5Al9 by Materials Project

Sr5Al9 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Al atoms. All Sr–Al bond lengths are 3.71 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to ten Al atoms. There are a spread of Sr–Al bond distances ranging from 3.31–3.45 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Sr–Al bond distances ranging from 3.37–3.44 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Sr and six equivalent Al atoms to form edge-sharing AlSr6Al6 cuboctahedra. All Al–Al bond lengths are 2.92 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.72 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to five Sr and six Al atoms. There are two shorter (2.86 Å) and two longer (3.00 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuO3 by Materials Project

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

36 MATERIALS SCIENCE↗