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DOE OSTI2020

Materials Data on Sr(AlSe2)2 by Materials Project

Sr(AlSe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.29 Å) and four longer (3.32 Å) Sr–Se bond lengths. Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.41–2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Sr2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Al2 trigonal pyramids.

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Materials Data on Sr(SbPd)2 by Materials Project

Sr(PdSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.56 Å) and four longer (3.66 Å) Sr–Sb bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.72 Å. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.65 Å) and four longer (2.74 Å) Pd–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Pd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and five Pd2+ atoms.

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Materials Data on Sr(P3Pt2)2 by Materials Project

Sr(Pt2P3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded to six Pt2- atoms to form distorted corner-sharing SrPt6 pentagonal pyramids. There are a spread of Sr–Pt bond distances ranging from 2.85–3.06 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six P1+ atoms to form corner-sharing PtP6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are two shorter (2.42 Å) and four longer (2.43 Å) Pt–P bond lengths. In the second Pt2- site, Pt2- is bonded to two equivalent Sr2+ and four P1+ atoms to form PtSr2P4 octahedra that share corners with ten PtP6 octahedra and edges with four PtSr2P4 octahedra. The corner-sharing octahedra tilt angles range from 22–109°. There are a spread of Pt–P bond distances ranging from 2.38–2.44 Å. In the third Pt2- site, Pt2- is bonded to two equivalent Sr2+ and four P1+ atoms to form PtSr2P4 octahedra that share corners with ten PtP6 octahedra and edges with four equivalent PtSr2P4 octahedra. The corner-sharing octahedra tilt angles range from 32–82°. There are two shorter (2.37 Å) and two longer (2.43 Å) Pt–P bond lengths. There are three inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms. In the second P1+ site, P1+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms. In the third P1+ site, P1+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms.

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Materials Data on Sr(DySe2)2 by Materials Project

Sr(DySe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.23–3.45 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Dy–Se bond distances ranging from 2.85–2.90 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Dy–Se bond distances ranging from 2.81–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Dy3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Dy3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms.

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Materials Data on Sr(Mo3S4)2 by Materials Project

Sr(Mo3S4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.88–3.21 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.62 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.64 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.62 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and three Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four Mo+2.33+ atoms.

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Materials Data on Sr(BS2)2 by Materials Project

Sr(BS2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.56 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.89–1.97 Å. In the second B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.95 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent B3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two B3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two B3+ atoms.

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Materials Data on Sr(MgSb)2 by Materials Project

Sr(MgSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Sb3- atoms to form SrSb6 octahedra that share corners with twelve equivalent MgSb4 tetrahedra, edges with six equivalent SrSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Sr–Sb bond lengths are 3.41 Å. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with six equivalent SrSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent SrSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are three shorter (2.89 Å) and one longer (2.93 Å) Mg–Sb bond lengths. Sb3- is bonded to three equivalent Sr2+ and four equivalent Mg2+ atoms to form a mixture of distorted corner and edge-sharing SbSr3Mg4 pentagonal bipyramids.

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Materials Data on Sr(SiPt)2 by Materials Project

Sr(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Sr–Si bond lengths are 3.36 Å. Pt3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Pt–Si bond lengths are 2.44 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Pt3+ atoms.

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Materials Data on Sr(TbS2)2 by Materials Project

Sr(TbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.10–3.32 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TbS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Tb–S bond distances ranging from 2.73–2.79 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TbS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Tb–S bond distances ranging from 2.70–2.80 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Tb3+ atoms to form distorted edge-sharing SSr2Tb3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tb3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Tb3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr(B2Pt3)2 by Materials Project

Sr(Pt3B2)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent Pt+1.33- atoms to form edge-sharing SrPt12 cuboctahedra. All Sr–Pt bond lengths are 3.36 Å. Pt+1.33- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and four B+1.50+ atoms. There are a spread of Pt–B bond distances ranging from 2.18–2.35 Å. There are two inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six equivalent Pt+1.33- atoms. In the second B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six equivalent Pt+1.33- atoms.

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Materials Data on Sr(FeS2)2 by Materials Project

Sr(FeS2)2 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. All Sr–S bond lengths are 3.13 Å. Fe3+ is bonded to four equivalent S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.15 Å. S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms.

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Materials Data on Sr(LuSe2)2 by Materials Project

Sr(LuSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.44 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Lu–Se bond distances ranging from 2.79–2.86 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Lu–Se bond distances ranging from 2.77–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Lu3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Lu3 trigonal bipyramids.

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Materials Data on Sr(YbS2)2 by Materials Project

Sr(YbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.96–3.20 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent YbS5 square pyramids and edges with four equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.70–3.01 Å. In the second Yb3+ site, Yb3+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share corners with four equivalent YbS6 octahedra and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Yb–S bond distances ranging from 2.63–3.04 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted edge-sharing SSr2Yb3 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Yb3+, and one S2- atom. The S–S bond length is 2.14 Å. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Yb3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three equivalent Yb3+, and one S2- atom.

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Materials Data on Sr(SiPt)2 by Materials Project

Sr(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sr–Si bond lengths are 3.31 Å. Pt3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Pt3+, and one Si4- atom. The Si–Si bond length is 2.59 Å.

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Materials Data on Sr(ErSe2)2 by Materials Project

Sr(ErSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.21–3.45 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Er–Se bond distances ranging from 2.82–2.88 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Er–Se bond distances ranging from 2.80–2.89 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Er3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Er3 trigonal bipyramids.

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Materials Data on Sr(CO2)3 by Materials Project

Sr(CO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.84 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.23 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.23 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+3.33+ atom.

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Materials Data on Sr(BrO3)2 by Materials Project

Sr(O3Br)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Br5+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Br5+ atoms. Both O–Br bond lengths are 2.00 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two equivalent Br5+ atoms. Both O–Br bond lengths are 2.11 Å. Br5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms.

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Materials Data on Sr(ErS2)2 by Materials Project

Sr(ErS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.09–3.32 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–S bond distances ranging from 2.69–2.74 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–S bond distances ranging from 2.67–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Er3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Er3 trigonal bipyramids.

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