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DOE OSTI2020

Materials Data on KSr3 by Materials Project

KSr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. All K–Sr bond lengths are 4.24 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Sr atoms. All Sr–Sr bond lengths are 4.24 Å. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

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Materials Data on Sr3Yb by Materials Project

Sr3Yb 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 Yb atoms. All Sr–Sr bond lengths are 4.03 Å. All Sr–Yb bond lengths are 4.03 Å. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Yb is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

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Materials Data on Sr4Bi2O by Materials Project

Sr4Bi2O is (La,Ba)CuO4 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 6-coordinate geometry to five equivalent Bi and one O atom. There are one shorter (3.44 Å) and four longer (3.62 Å) Sr–Bi bond lengths. The Sr–O bond length is 2.96 Å. In the second Sr site, Sr is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Sr–Bi bond lengths are 3.53 Å. Both Sr–O bond lengths are 2.53 Å. Bi is bonded in a 9-coordinate geometry to nine Sr atoms. O is bonded to six Sr atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on SrB8O15 by Materials Project

SrB8O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.78 Å. There are eight inequivalent B sites. In the first 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 1.34–1.41 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the seventh 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 1.35–1.41 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. 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 bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one B atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one B atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms.

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Materials Data on BaSr3 by Materials Project

BaSr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. All Ba–Sr bond lengths are 4.17 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms. All Sr–Sr bond lengths are 4.17 Å. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

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Materials Data on SrMg2 by Materials Project

Mg2Sr is Magnesium tetraboride-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.52–3.87 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.41–3.92 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to three Sr and four Mg atoms. There are two shorter (3.05 Å) and two longer (3.25 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to five Sr and three Mg atoms. The Mg–Mg bond length is 2.99 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to four Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.08 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to four Sr and three Mg atoms.

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Materials Data on SrEuSi4 by Materials Project

SrEuSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr is bonded to twelve Si atoms to form SrSi12 cuboctahedra that share edges with four equivalent SrSi12 cuboctahedra, edges with eight equivalent EuSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.19 Å) and eight longer (3.31 Å) Sr–Si bond lengths. Eu is bonded to twelve Si atoms to form EuSi12 cuboctahedra that share edges with four equivalent EuSi12 cuboctahedra, edges with eight equivalent SrSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.17 Å) and eight longer (3.30 Å) Eu–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Eu, and three Si atoms. There are one shorter (2.31 Å) and two longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Eu, and three Si atoms. The Si–Si bond length is 2.37 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Eu, and three Si atoms. Both Si–Sr bond lengths are 3.19 Å. Both Si–Si bond lengths are 2.47 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Eu, and three Si atoms. Both Si–Sr bond lengths are 3.19 Å. All Si–Eu bond lengths are 3.30 Å. There are one shorter (2.31 Å) and two longer (2.47 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Eu, and three Si atoms. All Si–Sr bond lengths are 3.31 Å. Both Si–Eu bond lengths are 3.17 Å. The Si–Si bond length is 2.37 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Eu, and three Si atoms. All Si–Eu bond lengths are 3.30 Å. Both Si–Si bond lengths are 2.47 Å.

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Materials Data on SrMg6B by Materials Project

SrMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to two equivalent Sr, twelve Mg, and two equivalent B atoms. Both Sr–Sr bond lengths are 3.98 Å. There are a spread of Sr–Mg bond distances ranging from 3.27–3.92 Å. Both Sr–B bond lengths are 3.43 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to one Sr, two equivalent Mg, and two equivalent B atoms. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–B bond lengths are 2.44 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Sr and six Mg atoms. There are four shorter (3.02 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Sr, two equivalent Mg, and one B atom. The Mg–B bond length is 2.74 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Sr and six Mg atoms. B is bonded in a 6-coordinate geometry to two equivalent Sr and six Mg atoms.

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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.

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