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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
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
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
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
CrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 1.93–1.97 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Cr4+ atoms.
CrO crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.10 Å. In the second Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Cr–O bond lengths. In the third Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.10 Å. In the fourth Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Cr–O bond lengths. In the fifth Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.10 Å. In the sixth Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Cr2+ atoms. In the second O2- site, O2- is bonded to four Cr2+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cr2+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to four Cr2+ atoms. In the fifth O2- site, O2- is bonded to four Cr2+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Cr2+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids.
CrO3 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of two CrO3 ribbons oriented in the (0, 0, 1) direction. Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.
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
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
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
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
Cr3O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.79–2.05 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form a mixture of distorted edge, corner, and face-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.90–2.07 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form a mixture of distorted corner and face-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.94–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.33+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to three Cr+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+3.33+ atoms.
CrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Cr4+ atoms.
Cr2O is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded to four equivalent O atoms to form a mixture of edge and corner-sharing CrO4 tetrahedra. All Cr–O bond lengths are 2.48 Å. O is bonded in a body-centered cubic geometry to eight equivalent Cr atoms.
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
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
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
Cr8O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr+5.25+ sites. In the first Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.78 Å. In the second Cr+5.25+ site, Cr+5.25+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. In the third Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of Cr–O bond distances ranging from 1.67–1.81 Å. In the fourth Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of Cr–O bond distances ranging from 1.67–1.85 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.25+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.25+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Cr+5.25+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.25+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Cr+5.25+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms.