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All sourcesNASA NTRSDOE OSTI
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 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 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 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 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 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↗