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DOE OSTI2020

Materials Data on Sr(CdSb)2 by Materials Project

Sr(CdSb)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 CdSb4 tetrahedra, edges with six equivalent SrSb6 octahedra, and edges with six equivalent CdSb4 tetrahedra. All Sr–Sb bond lengths are 3.40 Å. Cd2+ is bonded to four equivalent Sb3- atoms to form CdSb4 tetrahedra that share corners with six equivalent SrSb6 octahedra, corners with six equivalent CdSb4 tetrahedra, edges with three equivalent SrSb6 octahedra, and edges with three equivalent CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are three shorter (2.92 Å) and one longer (3.02 Å) Cd–Sb bond lengths. Sb3- is bonded to three equivalent Sr2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing SbSr3Cd4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(IO3)2 by Materials Project

Sr(IO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(IO3)2 by Materials Project

Sr(IO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(RhO2)2 by Materials Project

SrRh2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.45 Å) and four longer (2.61 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.46 Å) and four longer (2.59 Å) Sr–O bond lengths. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.07–2.12 Å. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Rh3+ atoms to form OSrRh3 trigonal pyramids that share corners with four equivalent OSr2Rh3 trigonal bipyramids, corners with three equivalent OSrRh3 trigonal pyramids, and edges with four equivalent OSr2Rh3 trigonal bipyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sr2+ and three Rh3+ atoms. In the third O2- site, O2- is bonded to two Sr2+ and three Rh3+ atoms to form OSr2Rh3 trigonal bipyramids that share corners with five equivalent OSr2Rh3 trigonal bipyramids, corners with two equivalent OSrRh3 trigonal pyramids, edges with four equivalent OSr2Rh3 trigonal bipyramids, and edges with two equivalent OSrRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(IO3)2 by Materials Project

Sr(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.

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Materials Data on Sr(ZnAs)2 by Materials Project

Sr(ZnAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent As3- atoms to form SrAs6 octahedra that share corners with twelve equivalent ZnAs4 tetrahedra, edges with six equivalent SrAs6 octahedra, and edges with six equivalent ZnAs4 tetrahedra. All Sr–As bond lengths are 3.16 Å. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent SrAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent SrAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are three shorter (2.57 Å) and one longer (2.63 Å) Zn–As bond lengths. As3- is bonded to three equivalent Sr2+ and four equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing AsSr3Zn4 pentagonal bipyramids.

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Materials Data on Sr(CdAs)2 by Materials Project

Sr(CdAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent As3- atoms to form SrAs6 octahedra that share corners with twelve equivalent CdAs4 tetrahedra, edges with six equivalent SrAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Sr–As bond lengths are 3.21 Å. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with six equivalent SrAs6 octahedra, corners with six equivalent CdAs4 tetrahedra, edges with three equivalent SrAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are three shorter (2.76 Å) and one longer (2.87 Å) Cd–As bond lengths. As3- is bonded to three equivalent Sr2+ and four equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing AsSr3Cd4 pentagonal bipyramids.

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

Sr(AgSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent Si4- atoms to form SrSi8 hexagonal bipyramids that share corners with sixteen equivalent AgSi4 tetrahedra, edges with four equivalent SrSi8 hexagonal bipyramids, edges with eight equivalent AgSi4 tetrahedra, and faces with four equivalent SrSi8 hexagonal bipyramids. All Sr–Si bond lengths are 3.34 Å. Ag3+ is bonded to four equivalent Si4- atoms to form AgSi4 tetrahedra that share corners with eight equivalent SrSi8 hexagonal bipyramids, corners with four equivalent AgSi4 tetrahedra, edges with four equivalent SrSi8 hexagonal bipyramids, and edges with four equivalent AgSi4 tetrahedra. All Ag–Si bond lengths are 2.65 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Ag3+, and one Si4- atom. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(ZnP)2 by Materials Project

Sr(ZnP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent P3- atoms to form SrP6 octahedra that share corners with twelve equivalent ZnP4 tetrahedra, edges with six equivalent SrP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Sr–P bond lengths are 3.08 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent SrP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent SrP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are three shorter (2.47 Å) and one longer (2.53 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Sr2+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(CdP)2 by Materials Project

Sr(CdP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent P3- atoms to form SrP6 octahedra that share corners with twelve equivalent CdP4 tetrahedra, edges with six equivalent SrP6 octahedra, and edges with six equivalent CdP4 tetrahedra. All Sr–P bond lengths are 3.14 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with six equivalent SrP6 octahedra, corners with six equivalent CdP4 tetrahedra, edges with three equivalent SrP6 octahedra, and edges with three equivalent CdP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are three shorter (2.66 Å) and one longer (2.80 Å) Cd–P bond lengths. P3- is bonded to three equivalent Sr2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing PSr3Cd4 pentagonal bipyramids.

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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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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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