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DOE OSTI2020

Materials Data on Sr3Cr2O8 by Materials Project

Sr3Cr2O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.64 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.71 Å) and three longer (1.73 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one Cr5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCr10O15 by Materials Project

SrCr10O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with sixteen CrO6 octahedra, edges with six CrO6 octahedra, and faces with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Sr–O bond distances ranging from 2.64–3.17 Å. There are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with seven CrO6 octahedra, an edgeedge with one SrO12 cuboctahedra, edges with six CrO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Cr–O bond distances ranging from 2.06–2.32 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five CrO6 octahedra, an edgeedge with one SrO12 cuboctahedra, and edges with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Cr–O bond distances ranging from 1.98–2.21 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, a faceface with one SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four Cr+2.80+ atoms. In the second O2- site, O2- is bonded to six Cr+2.80+ atoms to form OCr6 octahedra that share corners with two equivalent OSrCr3 tetrahedra, edges with two equivalent OSrCr3 tetrahedra, edges with two equivalent OSrCr4 trigonal bipyramids, and edges with four equivalent OSrCr4 trigonal pyramids. In the third O2- site, O2- is bonded to one Sr2+ and four Cr+2.80+ atoms to form distorted OSrCr4 trigonal bipyramids that share corners with four equivalent OSrCr3 tetrahedra, a cornercorner with one OSrCr4 trigonal bipyramid, corners with two equivalent OSrCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, and edges with four equivalent OSrCr4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Sr2+ and three Cr+2.80+ atoms to form distorted OSrCr3 tetrahedra that share a cornercorner with one OCr6 octahedra, a cornercorner with one OSrCr3 tetrahedra, corners with four equivalent OSrCr4 trigonal bipyramids, corners with four equivalent OSrCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, and edges with two equivalent OSrCr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cr+2.80+ atoms. In the sixth O2- site, O2- is bonded to one Sr2+ and four Cr+2.80+ atoms to form distorted OSrCr4 trigonal pyramids that share corners with two equivalent OSrCr3 tetrahedra, a cornercorner with one OSrCr4 trigonal bipyramid, corners with two equivalent OSrCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, an edgeedge with one OSrCr3 tetrahedra, edges with two equivalent OSrCr4 trigonal bipyramids, and edges with two equivalent OSrCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CrO4 by Materials Project

Sr2CrO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first 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 2.49–2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.04 Å. In the third 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 2.48–2.97 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.89 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to five O2- atoms to form distorted corner-sharing CrO5 trigonal pyramids. There are a spread of Cr–O bond distances ranging from 1.79–2.64 Å. In the second Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.78–1.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Cr4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Cr4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Cr4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and two Cr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Cr4+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Cr4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Cr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCrO3 by Materials Project

SrCrO3 is (Cubic) Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.84 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six CrO6 octahedra, faces with eight SrO12 cuboctahedra, and faces with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sr–O bond distances ranging from 2.74–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six CrO6 octahedra, faces with eight SrO12 cuboctahedra, and faces with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sr–O bond distances ranging from 2.74–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.83 Å. There are four inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Cr–O bond distances ranging from 1.86–1.99 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cr–O bond distances ranging from 1.87–1.99 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cr–O bond distances ranging from 1.87–1.98 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Cr–O bond distances ranging from 1.87–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Cr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCr2O10 by Materials Project

SrCr2O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.31 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.77 Å. In the second Cr site, Cr is bonded to four O atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.77 Å) Cr–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cr atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cr atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Sr atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Sr and one Cr atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cr atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Cr atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Cr2O7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Cr2O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCrO2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCr2O4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCrO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Cr5O18 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCrO4 by Materials Project

SrCrO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.65 Å. Cr6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.67–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cr6+, and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Cr6+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cr2O7 by Materials Project

Sr2Cr2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.92 Å. In the second 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 2.53–2.74 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.66–1.82 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.82 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.81 Å. In the fourth Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Cr5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr5+ atom. In the ninth O2- site, O2- is bonded to three Sr2+ and one Cr5+ atom to form distorted edge-sharing OSr3Cr tetrahedra. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Cr5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCrO2 by Materials Project

SrCrO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.69 Å. Cr2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cr–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cr2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCr2O7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Cr3O10 by Materials Project

Sr4Cr3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.74 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.75 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five CrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.88 Å) and four longer (1.94 Å) Cr–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Cr4+ atom to form a mixture of distorted corner and edge-sharing OSr5Cr octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Cr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cr4+ atoms.

36 MATERIALS SCIENCE↗