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DOE OSTI2020

Materials Data on Sr3U by Materials Project

Sr3U is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent U atoms. All Sr–Sr bond lengths are 4.08 Å. All Sr–U bond lengths are 4.08 Å. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. U is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

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Materials Data on Sr3Mg by Materials Project

Sr3Mg 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 twelve Sr atoms to form a mixture of corner, edge, and face-sharing SrSr12 cuboctahedra. There are six shorter (4.21 Å) and six longer (4.28 Å) Sr–Sr bond lengths. 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 3.61 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Sr atoms.

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Materials Data on CsSr3 by Materials Project

CsSr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to fourteen Sr atoms. There are eight shorter (4.33 Å) and six longer (5.00 Å) Cs–Sr bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Sr atoms. All Sr–Sr bond lengths are 4.33 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Sr atoms.

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Materials Data on Sr3Ca by Materials Project

Sr3Ca is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms. All Sr–Sr bond lengths are 4.01 Å. All Sr–Ca bond lengths are 4.01 Å. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Ca is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

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Materials Data on Sr2LiGe3 by Materials Project

LiSr2Ge3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Sr and three Ge atoms. There are a spread of Li–Sr bond distances ranging from 3.41–3.45 Å. There are one shorter (2.52 Å) and two longer (2.54 Å) Li–Ge bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to two equivalent Li and ten Ge atoms to form a mixture of distorted edge and face-sharing SrLi2Ge10 cuboctahedra. There are a spread of Sr–Ge bond distances ranging from 3.34–3.49 Å. In the second Sr site, Sr is bonded to four equivalent Li and eight Ge atoms to form a mixture of distorted edge and face-sharing SrLi4Ge8 cuboctahedra. There are a spread of Sr–Ge bond distances ranging from 3.37–3.45 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms. In the second Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms.

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Materials Data on Na5Sr2B10(CO13)2 by Materials Project

Na5Sr2B10(CO13)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.54 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two BO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.63 Å. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.89 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and an edgeedge with one NaO6 octahedra. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of B–O bond distances ranging from 1.45–1.48 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na, one Sr, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Na, one Sr, and one C atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Sr, and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Sr, and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Sr, and two B atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na and two B atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Sr, and two B atoms.

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Materials Data on Sr7Ag3 by Materials Project

Sr7Ag3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 3-coordinate geometry to three equivalent Ag atoms. All Sr–Ag bond lengths are 3.27 Å. In the second Sr site, Sr is bonded in a distorted L-shaped geometry to two equivalent Ag atoms. Both Sr–Ag bond lengths are 3.33 Å. In the third Sr site, Sr is bonded in a distorted T-shaped geometry to three equivalent Ag atoms. There are two shorter (3.31 Å) and one longer (3.33 Å) Sr–Ag bond lengths. Ag is bonded in a 6-coordinate geometry to six Sr atoms.

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Materials Data on Sr5P3O14 by Materials Project

Sr5P3O14 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.94 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 2.50–2.83 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Sr and one O atom to form face-sharing OSr3O tetrahedra. The O–O bond length is 1.35 Å. 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 three Sr and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom.

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Materials Data on Sr2LiGe3 by Materials Project

LiSr2Ge3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Sr and three Ge atoms. There are four shorter (3.43 Å) and two longer (3.46 Å) Li–Sr bond lengths. All Li–Ge bond lengths are 2.53 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to two equivalent Li and ten Ge atoms to form a mixture of distorted edge and face-sharing SrLi2Ge10 cuboctahedra. There are a spread of Sr–Ge bond distances ranging from 3.37–3.46 Å. In the second Sr site, Sr is bonded to four equivalent Li and eight Ge atoms to form a mixture of distorted edge and face-sharing SrLi4Ge8 cuboctahedra. There are four shorter (3.42 Å) and four longer (3.43 Å) Sr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms. In the second Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms.

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Materials Data on Sr5P3O13 by Materials Project

Sr5P3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the second Sr site, Sr is bonded to seven O atoms to form distorted SrO7 pentagonal bipyramids that share corners with six equivalent SrO7 pentagonal bipyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.47–2.81 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent SrO7 pentagonal bipyramids and an edgeedge with one SrO7 pentagonal bipyramid. All P–O bond lengths are 1.56 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Sr and one P 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 4-coordinate geometry to three Sr and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sr3Mg by Materials Project

Sr3Mg is alpha bismuth trifluoride 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 in a body-centered cubic geometry to eight equivalent Sr atoms. All Sr–Sr bond lengths are 3.85 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Mg atoms. All Sr–Mg bond lengths are 3.85 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

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Materials Data on SrU2(AsO10)2 by Materials Project

(SrU2As2O17)2(O2)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two trioxidane molecules and one SrU2As2O17 framework. In the SrU2As2O17 framework, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.72 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.34 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.36 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Sr, one U, and one As atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Sr, one U, and one As atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Sr atom. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to one Sr and one O atom. The O–O bond length is 1.24 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Sr atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Sr and one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Sr atom.

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Materials Data on Sr2GaSi by Materials Project

Sr2GaSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 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 three equivalent Ga and four equivalent Si atoms. There are two shorter (3.35 Å) and one longer (3.53 Å) Sr–Ga bond lengths. All Sr–Si bond lengths are 3.30 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to four equivalent Ga and three equivalent Si atoms. All Sr–Ga bond lengths are 3.31 Å. There are two shorter (3.38 Å) and one longer (3.49 Å) Sr–Si bond lengths. Ga is bonded in a 9-coordinate geometry to seven Sr and two equivalent Si atoms. Both Ga–Si bond lengths are 2.60 Å. Si is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ga atoms.

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Materials Data on Sr4TlFe2O9 by Materials Project

TlSr4Fe2O9 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.80 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.75 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one TlO5 square pyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 1.93–2.44 Å. Tl is bonded to five O atoms to form distorted TlO5 square pyramids that share corners with two equivalent FeO6 octahedra and corners with six equivalent TlO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Tl–O bond distances ranging from 2.11–2.74 Å. There are four inequivalent O sites. In the first O site, O is bonded to five equivalent Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the second O site, O is bonded to two equivalent Sr and three equivalent Tl atoms to form distorted OSr2Tl3 square pyramids that share corners with ten OSr4TlFe octahedra, corners with six equivalent OSr2Tl3 square pyramids, and edges with six equivalent OSr4TlFe octahedra. The corner-sharing octahedra tilt angles range from 42–93°. In the third O site, O is bonded to four equivalent Sr, one Fe, and one Tl atom to form distorted OSr4TlFe octahedra that share corners with fourteen OSr5Fe octahedra, a cornercorner with one OSr2Tl3 square pyramid, edges with four equivalent OSr4TlFe octahedra, edges with three equivalent OSr2Tl3 square pyramids, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr5Fe octahedra, corners with two equivalent OSr2Tl3 square pyramids, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 10–56°.

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Materials Data on Sr5Pb3F by Materials Project

Sr5Pb3F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to six Pb atoms. There are four shorter (3.46 Å) and two longer (4.03 Å) Sr–Pb bond lengths. In the second Sr site, Sr is bonded in a distorted single-bond geometry to five Pb and one F atom. There are a spread of Sr–Pb bond distances ranging from 3.53–3.66 Å. The Sr–F bond length is 2.54 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to ten Sr atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.16 Å. F is bonded in a tetrahedral geometry to four equivalent Sr atoms.

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Materials Data on Sr2PtAu by Materials Project

Sr2PtAu crystallizes in the orthorhombic Amm2 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 three equivalent Pt and four equivalent Au atoms. There are one shorter (3.27 Å) and two longer (3.28 Å) Sr–Pt bond lengths. All Sr–Au bond lengths are 3.25 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Au atoms. All Sr–Pt bond lengths are 3.25 Å. All Sr–Au bond lengths are 3.28 Å. Pt is bonded in a 9-coordinate geometry to seven Sr and two equivalent Au atoms. Both Pt–Au bond lengths are 2.87 Å. Au is bonded in a 9-coordinate geometry to seven Sr and two equivalent Pt atoms.

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Materials Data on CsSr3 by Materials Project

CsSr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Sr atoms to form CsSr12 cuboctahedra that share corners with four equivalent CsSr12 cuboctahedra, corners with eight equivalent SrCs4Sr8 cuboctahedra, edges with eight equivalent CsSr12 cuboctahedra, edges with sixteen equivalent SrCs4Sr8 cuboctahedra, faces with four equivalent CsSr12 cuboctahedra, and faces with fourteen SrCs4Sr8 cuboctahedra. There are eight shorter (4.45 Å) and four longer (4.50 Å) Cs–Sr bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Cs and eight Sr atoms to form SrCs4Sr8 cuboctahedra that share corners with twelve equivalent SrCs4Sr8 cuboctahedra, edges with eight equivalent CsSr12 cuboctahedra, edges with sixteen SrCs4Sr8 cuboctahedra, faces with four equivalent CsSr12 cuboctahedra, and faces with fourteen SrCs4Sr8 cuboctahedra. There are four shorter (4.45 Å) and four longer (4.50 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded to four equivalent Cs and eight equivalent Sr atoms to form SrCs4Sr8 cuboctahedra that share corners with four equivalent SrCs4Sr8 cuboctahedra, corners with eight equivalent CsSr12 cuboctahedra, edges with twenty-four SrCs4Sr8 cuboctahedra, faces with six equivalent CsSr12 cuboctahedra, and faces with twelve SrCs4Sr8 cuboctahedra.

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Materials Data on Sr3Sn4Bi by Materials Project

Sr3Sn4Bi crystallizes in the tetragonal I4/mcm 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 eight equivalent Sn and two equivalent Bi atoms. All Sr–Sn bond lengths are 3.56 Å. Both Sr–Bi bond lengths are 3.24 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to six equivalent Sn and two equivalent Bi atoms. There are two shorter (3.46 Å) and four longer (3.67 Å) Sr–Sn bond lengths. Both Sr–Bi bond lengths are 3.36 Å. Sn is bonded in a 5-coordinate geometry to five Sr and three equivalent Sn atoms. There are two shorter (3.03 Å) and one longer (3.20 Å) Sn–Sn bond lengths. Bi is bonded to six Sr atoms to form corner-sharing BiSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°.

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