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DOE OSTI2020

Materials Data on Sr(GaO2)2 by Materials Project

SrGa2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.82 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.87 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra.

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Materials Data on Sr(BrO3)2 by Materials Project

Sr(O3Br)2 crystallizes in the monoclinic Cc 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 2.57–2.88 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 Br5+ atom. The O–Br bond length is 1.70 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fifth 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 1.68 Å. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. There are two inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. In the second Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr(ReO3)3 by Materials Project

Sr(ReO3)3 crystallizes in the orthorhombic Pnn2 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 2.59–3.01 Å. There are four inequivalent Re+5.33+ sites. In the first Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Re–O bond distances ranging from 1.92–2.00 Å. In the second Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Re–O bond distances ranging from 1.89–2.01 Å. In the third Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Re–O bond distances ranging from 1.91–2.04 Å. In the fourth Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Re–O bond distances ranging from 1.90–1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Re+5.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Re+5.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Re+5.33+ atoms.

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Materials Data on Sr(PO3)2 by Materials Project

Sr(PO3)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 2.46–2.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom.

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Materials Data on Sr(Si3N4)2 by Materials Project

Sr(Si3N4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten N+2.25- atoms. There are a spread of Sr–N bond distances ranging from 2.70–3.20 Å. There are two inequivalent Si+2.67+ sites. In the first Si+2.67+ site, Si+2.67+ is bonded to four N+2.25- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the second Si+2.67+ site, Si+2.67+ is bonded in a trigonal non-coplanar geometry to three N+2.25- atoms. There is two shorter (1.75 Å) and one longer (1.76 Å) Si–N bond length. There are three inequivalent N+2.25- sites. In the first N+2.25- site, N+2.25- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Si+2.67+ atoms. In the second N+2.25- site, N+2.25- is bonded in a trigonal planar geometry to one Sr2+ and three Si+2.67+ atoms. In the third N+2.25- site, N+2.25- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and three Si+2.67+ atoms.

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Materials Data on Sr(SiPd)2 by Materials Project

Sr(PdSi)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 PdSi4 tetrahedra, edges with four equivalent SrSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent SrSi8 hexagonal bipyramids. All Sr–Si bond lengths are 3.31 Å. Pd3+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent SrSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent SrSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.50 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Pd3+, and one Si4- atom. The Si–Si bond length is 2.49 Å.

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Materials Data on Sr(POs)2 by Materials Project

Sr(OsP)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 Os2- atoms. All Sr–Os bond lengths are 3.49 Å. Os2- is bonded in a 12-coordinate geometry to four equivalent Sr2+ and four equivalent P1+ atoms. All Os–P bond lengths are 2.35 Å. P1+ is bonded in a 4-coordinate geometry to four equivalent Os2- atoms.

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Materials Data on Sr(CrAs)2 by Materials Project

Sr(CrAs)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Sr–As bond lengths are 3.38 Å. Cr2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing CrAs4 tetrahedra. All Cr–As bond lengths are 2.45 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Cr2+ atoms.

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Materials Data on Sr(CoAs)2 by Materials Project

Sr(CoAs)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Sr–As bond lengths are 3.29 Å. Co2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.34 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Co2+ atoms.

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Materials Data on Sr(H2N)2 by Materials Project

Sr(NH2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four strontium;azanide molecules. Sr2+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Sr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

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Materials Data on Sr(YbS2)2 by Materials Project

Sr(YbS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (3.00 Å) and four longer (3.20 Å) Sr–S bond lengths. Yb3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted face, edge, and corner-sharing YbS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.82–2.98 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four equivalent Yb3+ atoms.

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Materials Data on Sr(Ni5P3)2 by Materials Project

Sr(Ni5P3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight P3- atoms. There are a spread of Sr–P bond distances ranging from 3.17–3.55 Å. There are seven inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.33 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.22–2.31 Å. In the third Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.29 Å) Ni–P bond lengths. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 trigonal pyramids. There are a spread of Ni–P bond distances ranging from 2.33–2.53 Å. In the fifth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.38 Å. In the sixth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.18–2.35 Å. In the seventh Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.45 Å) Ni–P bond lengths. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to one Sr2+ and eight Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to one Sr2+ and six Ni+1.60+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Sr2+ and eight Ni+1.60+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and six Ni+1.60+ atoms. In the fifth P3- site, P3- is bonded in a 6-coordinate geometry to one Sr2+ and six Ni+1.60+ atoms.

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Materials Data on Sr(SbPd)2 by Materials Project

Sr(PdSb)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 Sb3- atoms. All Sr–Sb bond lengths are 3.63 Å. 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 2.68 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Pd2+, and one Sb3- atom. The Sb–Sb bond length is 2.93 Å.

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Materials Data on Sr(H2N)2 by Materials Project

Sr(NH2)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. There are two shorter (2.65 Å) and four longer (2.76 Å) Sr–N bond lengths. N3- is bonded in a distorted water-like geometry to three equivalent Sr2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom.

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Materials Data on Sr(GaTe2)2 by Materials Project

Sr(GaTe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.49 Å) and four longer (3.53 Å) Sr–Te bond lengths. Ga3+ is bonded to four Te2- atoms to form edge-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.66–2.69 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing TeSr2Ga2 trigonal pyramids.

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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.

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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.

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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.

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