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Materials Data on Sr5As3O13 by Materials Project

Sr5As3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three 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 2.59–3.04 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 2.60–2.99 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. As is bonded in a tetrahedral geometry to four O atoms. All As–O bond lengths are 1.72 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Sr and one As atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the third O site, O is bonded to three Sr and one As atom to form distorted edge-sharing OSr3As tetrahedra. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one As atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one As atom.

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Materials Data on SrPO4 by Materials Project

SrPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.11 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.77 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Sr and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Sr and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom.

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Materials Data on Sr3Sn3Au8 by Materials Project

Sr3Au8Sn3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eleven Au and five Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.24–3.87 Å. There are a spread of Sr–Sn bond distances ranging from 3.48–3.79 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to twelve Au and four equivalent Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.25–3.80 Å. All Sr–Sn bond lengths are 3.74 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to four Sr, five Au, and one Sn atom. There are a spread of Au–Au bond distances ranging from 2.83–3.20 Å. The Au–Sn bond length is 2.90 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to four Sr, two equivalent Au, and four Sn atoms. Both Au–Au bond lengths are 3.06 Å. There are a spread of Au–Sn bond distances ranging from 2.79–2.87 Å. In the third Au site, Au is bonded in a 12-coordinate geometry to four Sr, five Au, and three Sn atoms. The Au–Au bond length is 2.90 Å. There are one shorter (2.82 Å) and two longer (3.10 Å) Au–Sn bond lengths. In the fourth Au site, Au is bonded in a 1-coordinate geometry to five Sr, four Au, and one Sn atom. The Au–Sn bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Sr and eight Au atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Sr and five Au atoms.

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Materials Data on Sr4Zn3Si5 by Materials Project

Sr4Zn3Si5 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 Zn and nine Si atoms to form a mixture of face and edge-sharing SrZn3Si9 cuboctahedra. All Sr–Zn bond lengths are 3.33 Å. There are three shorter (3.36 Å) and six longer (3.38 Å) Sr–Si bond lengths. In the second Sr site, Sr is bonded to six Zn and six Si atoms to form a mixture of face and edge-sharing SrZn6Si6 cuboctahedra. There are three shorter (3.36 Å) and three longer (3.37 Å) Sr–Zn bond lengths. There are three shorter (3.35 Å) and three longer (3.36 Å) Sr–Si bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Si atoms. All Zn–Si bond lengths are 2.46 Å. In the second Zn site, Zn is bonded in a distorted trigonal planar geometry to six Sr and three equivalent Si atoms. All Zn–Si bond lengths are 2.46 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a distorted trigonal planar geometry to six Sr and three equivalent Zn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms. All Si–Si bond lengths are 2.46 Å. In the third Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Zn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms.

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Materials Data on SrMg by Materials Project

SrMg crystallizes in the monoclinic C2 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 four equivalent Sr and eight Mg atoms. There are two shorter (3.87 Å) and two longer (3.98 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.58–3.93 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to five Sr and seven Mg atoms. There are one shorter (3.69 Å) and two longer (3.77 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.61–3.89 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Sr atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Sr atoms.

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Materials Data on Sr3Sn3Au8 by Materials Project

Sr3Au8Sn3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to eleven Au and five Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.73 Å. There are a spread of Sr–Sn bond distances ranging from 3.38–3.69 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to twelve Au and four equivalent Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.28–3.82 Å. All Sr–Sn bond lengths are 3.76 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to four Sr, five Au, and three Sn atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.07 Å. There are one shorter (2.88 Å) and two longer (3.09 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 10-coordinate geometry to four Sr, three Au, and three Sn atoms. The Au–Au bond length is 3.21 Å. There are two shorter (2.77 Å) and one longer (2.83 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to four Sr, four Au, and two Sn atoms. Both Au–Au bond lengths are 2.89 Å. There are one shorter (2.81 Å) and one longer (2.86 Å) Au–Sn bond lengths. In the fourth Au site, Au is bonded in a 1-coordinate geometry to five Sr, four Au, and one Sn atom. The Au–Sn bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Sr and five Au atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Sr and eight Au atoms.

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Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Sr2Mg1 sheets oriented in the (1, 0, 0) direction. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three Mg atoms. There are two shorter (3.56 Å) and one longer (3.94 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Mg atoms. Both Sr–Mg bond lengths are 3.60 Å. In the third Sr site, Sr is bonded in a 3-coordinate geometry to three Mg atoms. There are one shorter (3.53 Å) and two longer (3.55 Å) Sr–Mg bond lengths. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Mg atoms. Both Sr–Mg bond lengths are 3.78 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three Sr atoms. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Sr atoms.

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Materials Data on Sr3MnFeO7 by Materials Project

Sr3MnFeO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three 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 2.50–2.76 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 2.49–2.76 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.77 Å) Sr–O bond lengths. Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.97 Å) Fe–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr4MnFe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O site, O is bonded to five Sr and one Mn atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr4MnFe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with eight OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to four Sr and two equivalent Mn atoms to form distorted OSr4Mn2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with eight OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O site, O is bonded to four equivalent Sr, one Mn, and one Fe atom to form distorted OSr4MnFe octahedra that share corners with twenty-two OSr5Fe octahedra, edges with four equivalent OSr4MnFe octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on Sr5V3O13 by Materials Project

Sr5V3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three 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 2.59–3.00 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 2.57–3.08 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.95 Å. V is bonded in a tetrahedral geometry to four O atoms. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Sr and one V atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the third O site, O is bonded in a 1-coordinate geometry to three Sr and one V atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one V atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one V atom.

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Materials Data on Sr3Nd(FeO4)2 by Materials Project

Sr3Nd(FeO4)2 is (La,Ba)CuO4-derived structured and 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 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 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 2.47–2.78 Å. In the third 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 2.41–2.77 Å. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.76 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. There are five inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr3NdFe2 octahedra, edges with eight OSr4NdFe octahedra, and faces with four equivalent OSr3NdFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O site, O is bonded to four Sr, one Nd, and one Fe atom to form distorted OSr4NdFe octahedra that share corners with seventeen OSr3NdFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3NdFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O site, O is bonded to three Sr, two equivalent Nd, and one Fe atom to form distorted OSr3Nd2Fe octahedra that share corners with seventeen OSr3NdFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3NdFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O site, O is bonded to three Sr, two equivalent Nd, and one Fe atom to form distorted OSr3Nd2Fe octahedra that share corners with seventeen OSr3NdFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3NdFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O site, O is bonded to three Sr, one Nd, and two Fe atoms to form distorted OSr3NdFe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr3NdFe2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 2–58°.

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Materials Data on SrCrGe2 by Materials Project

SrCrGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ge atoms. There are two shorter (3.41 Å) and two longer (3.47 Å) Sr–Cr bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.01–3.35 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to three equivalent Cr and eight Ge atoms. There are a spread of Sr–Cr bond distances ranging from 3.49–3.60 Å. There are a spread of Sr–Ge bond distances ranging from 3.24–3.43 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Cr and six Ge atoms. Both Cr–Cr bond lengths are 2.93 Å. There are a spread of Cr–Ge bond distances ranging from 2.65–2.72 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to five Sr, one Cr, and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.52–3.15 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sr and four Cr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.80 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Sr, three Cr, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sr and two equivalent Cr atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Sr and four Cr atoms.

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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.

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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.

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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.

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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↗