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DOE OSTI2020

Materials Data on Sr(LaSe2)2 by Materials Project

Sr(LaSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent Se2- atoms to form distorted SrSe8 hexagonal bipyramids that share corners with eight equivalent LaSe8 hexagonal bipyramids, edges with four equivalent SrSe8 hexagonal bipyramids, and faces with eight equivalent LaSe8 hexagonal bipyramids. There are four shorter (3.12 Å) and four longer (3.30 Å) Sr–Se bond lengths. La3+ is bonded to eight equivalent Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with four equivalent SrSe8 hexagonal bipyramids, corners with four equivalent LaSe8 hexagonal bipyramids, edges with four equivalent LaSe8 hexagonal bipyramids, faces with four equivalent SrSe8 hexagonal bipyramids, and faces with four equivalent LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.28 Å. Se2- is bonded to two equivalent Sr2+ and four equivalent La3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeSr2La4 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(RuO3)2 by Materials Project

Sr(RuO3)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.99 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ru–O bond distances ranging from 1.94–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(PPd)2 by Materials Project

Sr(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent P3- atoms to form SrP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent SrP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent SrP8 hexagonal bipyramids. All Sr–P bond lengths are 3.23 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent SrP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent SrP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.52 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.25 Å.

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DOE OSTI2020

Materials Data on Sr(GaTe2)2 by Materials Project

Sr(GaTe2)2 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Sr–Te bond lengths are 3.53 Å. Ga3+ is bonded to four equivalent Te2- atoms to form edge-sharing GaTe4 tetrahedra. All Ga–Te bond lengths are 2.67 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(LaS2)2 by Materials Project

Sr(LaS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent S2- atoms to form distorted SrS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent SrS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (3.00 Å) and four longer (3.17 Å) Sr–S bond lengths. La3+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent SrS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent SrS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.92–3.14 Å. S2- is bonded to two equivalent Sr2+ and four equivalent La3+ atoms to form a mixture of distorted face, edge, and corner-sharing SSr2La4 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(SmS2)2 by Materials Project

Sr(SmS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent S2- atoms to form distorted SrS8 hexagonal bipyramids that share corners with eight equivalent SmS8 hexagonal bipyramids, edges with four equivalent SrS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.95 Å) and four longer (3.13 Å) Sr–S bond lengths. Sm3+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent SrS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent SrS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.83–3.10 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four equivalent Sm3+ atoms.

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DOE OSTI2020

Materials Data on Sr(GdSe2)2 by Materials Project

Sr(GdSe2)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 Se2- atoms. There are four shorter (3.06 Å) and four longer (3.26 Å) Sr–Se bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.91–3.26 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four equivalent Gd3+ atoms.

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DOE OSTI2020

Materials Data on Sr(InTe2)2 by Materials Project

Sr(InTe2)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Sr–Te bond lengths are 3.34 Å. In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent In3+ atoms.

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DOE OSTI2020

Materials Data on Sr(AsS2)2 by Materials Project

Sr(AsS2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.02–3.33 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.92 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one As3+ atom. In the third S2- site, S2- is bonded to two equivalent Sr2+ and two As3+ atoms to form distorted corner-sharing SSr2As2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+ and two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(CeSe2)2 by Materials Project

Sr(CeSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent Se2- atoms to form distorted SrSe8 hexagonal bipyramids that share corners with eight equivalent CeSe8 hexagonal bipyramids, edges with four equivalent SrSe8 hexagonal bipyramids, and faces with eight equivalent CeSe8 hexagonal bipyramids. There are four shorter (3.10 Å) and four longer (3.27 Å) Sr–Se bond lengths. Ce3+ is bonded to eight equivalent Se2- atoms to form distorted CeSe8 hexagonal bipyramids that share corners with four equivalent SrSe8 hexagonal bipyramids, corners with four equivalent CeSe8 hexagonal bipyramids, edges with four equivalent CeSe8 hexagonal bipyramids, faces with four equivalent SrSe8 hexagonal bipyramids, and faces with four equivalent CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.23 Å. Se2- is bonded to two equivalent Sr2+ and four equivalent Ce3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeSr2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(AlTe2)2 by Materials Project

Sr(AlTe2)2 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Sr–Te bond lengths are 3.55 Å. Al3+ is bonded to four equivalent Te2- atoms to form edge-sharing AlTe4 tetrahedra. All Al–Te bond lengths are 2.65 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(GdS2)2 by Materials Project

Sr(GdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent S2- atoms to form distorted SrS8 hexagonal bipyramids that share corners with eight equivalent GdS8 hexagonal bipyramids, edges with four equivalent SrS8 hexagonal bipyramids, and faces with eight equivalent GdS8 hexagonal bipyramids. There are four shorter (2.94 Å) and four longer (3.12 Å) Sr–S bond lengths. Gd3+ is bonded to eight equivalent S2- atoms to form distorted GdS8 hexagonal bipyramids that share corners with four equivalent SrS8 hexagonal bipyramids, corners with four equivalent GdS8 hexagonal bipyramids, edges with four equivalent GdS8 hexagonal bipyramids, faces with four equivalent SrS8 hexagonal bipyramids, and faces with four equivalent GdS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.79–3.12 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(PrSe2)2 by Materials Project

Sr(PrSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent Se2- atoms to form distorted SrSe8 hexagonal bipyramids that share corners with eight equivalent PrSe8 hexagonal bipyramids, edges with four equivalent SrSe8 hexagonal bipyramids, and faces with eight equivalent PrSe8 hexagonal bipyramids. There are four shorter (3.10 Å) and four longer (3.28 Å) Sr–Se bond lengths. Pr3+ is bonded to eight equivalent Se2- atoms to form distorted PrSe8 hexagonal bipyramids that share corners with four equivalent SrSe8 hexagonal bipyramids, corners with four equivalent PrSe8 hexagonal bipyramids, edges with four equivalent PrSe8 hexagonal bipyramids, faces with four equivalent SrSe8 hexagonal bipyramids, and faces with four equivalent PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.24 Å. Se2- is bonded to two equivalent Sr2+ and four equivalent Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeSr2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(SmSe2)2 by Materials Project

Sr(SmSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent Se2- atoms to form distorted SrSe8 hexagonal bipyramids that share corners with eight equivalent SmSe8 hexagonal bipyramids, edges with four equivalent SrSe8 hexagonal bipyramids, and faces with eight equivalent SmSe8 hexagonal bipyramids. There are four shorter (3.08 Å) and four longer (3.26 Å) Sr–Se bond lengths. Sm3+ is bonded to eight equivalent Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with four equivalent SrSe8 hexagonal bipyramids, corners with four equivalent SmSe8 hexagonal bipyramids, edges with four equivalent SmSe8 hexagonal bipyramids, faces with four equivalent SrSe8 hexagonal bipyramids, and faces with four equivalent SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.23 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four equivalent Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(PrS2)2 by Materials Project

Sr(PrS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent S2- atoms to form distorted SrS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent SrS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (2.98 Å) and four longer (3.16 Å) Sr–S bond lengths. Pr3+ is bonded to eight equivalent S2- atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent SrS8 hexagonal bipyramids, corners with four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent SrS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.12 Å. S2- is bonded to two equivalent Sr2+ and four equivalent Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SSr2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(ErS2)2 by Materials Project

Sr(ErS2)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 (2.90 Å) and four longer (3.12 Å) Sr–S bond lengths. Er3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–3.16 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(NdSe2)2 by Materials Project

Sr(NdSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent Se2- atoms to form distorted SrSe8 hexagonal bipyramids that share corners with eight equivalent NdSe8 hexagonal bipyramids, edges with four equivalent SrSe8 hexagonal bipyramids, and faces with eight equivalent NdSe8 hexagonal bipyramids. There are four shorter (3.09 Å) and four longer (3.28 Å) Sr–Se bond lengths. Nd3+ is bonded to eight equivalent Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with four equivalent SrSe8 hexagonal bipyramids, corners with four equivalent NdSe8 hexagonal bipyramids, edges with four equivalent NdSe8 hexagonal bipyramids, faces with four equivalent SrSe8 hexagonal bipyramids, and faces with four equivalent NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.25 Å. Se2- is bonded to two equivalent Sr2+ and four equivalent Nd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeSr2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(NO3)2 by Materials Project

Sr(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form corner-sharing SrO12 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.90 Å) Sr–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one N5+ atom.

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