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CrO3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.83 Å. O2- is bonded in a linear geometry to two equivalent Cr6+ atoms.
CrO2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is two shorter (1.70 Å) and two longer (1.80 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.04 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms.
CrO2 is Hydrophilite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.89–1.97 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.89–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr4+ atoms.
CrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–2.23 Å. In the second Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–2.20 Å. In the third Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–2.18 Å. In the fourth Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cr6+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cr6+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Cr6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms.
Cr3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Cr3O8 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There is four shorter (1.88 Å) and two longer (1.89 Å) Cr–O bond length. In the second Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form distorted edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.81–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cr+5.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Cr+5.33+ atoms.
CrO3 crystallizes in the hexagonal P6_3cm space group. The structure is two-dimensional and consists of two CrO3 sheets oriented in the (0, 0, 1) direction. Cr6+ is bonded to five O2- atoms to form distorted corner-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.62–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cr6+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Cr6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.
CrO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.82 Å) and one longer (1.88 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra and edges with four equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Cr4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Cr4+ atoms.
Cr2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.66–2.16 Å. In the second Cr5+ site, Cr5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.66–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Cr5+ atoms.
CrO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two chromhydroxyd molecules. Cr4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 1.65 Å. O2- is bonded in a single-bond geometry to one Cr4+ atom.
CrO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three CrO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.10 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.81–2.10 Å. In the third Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.70–1.80 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO4 tetrahedra and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.05 Å. In the fifth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Cr–O bond distances ranging from 1.82–1.87 Å. In the sixth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.68 Å) and two longer (1.78 Å) Cr–O bond length. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the eighth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–O bond distances ranging from 1.65–1.78 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five CrO4 tetrahedra and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.85–2.09 Å. In the tenth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cr–O bond distances ranging from 1.70–1.82 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.83–2.09 Å. In the twelfth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Cr–O bond distances ranging from 1.79–1.91 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cr4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two equivalent Cr4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms.
CrO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.16 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Cr–O bond length. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–1.97 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.17 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–1.96 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.16 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 1.94 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.07 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.08 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.05 Å. In the twelfth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Cr–O bond distances ranging from 1.77–1.85 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Cr4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ 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
CrO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cr–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Cr4+ atoms to form a mixture of edge and corner-sharing OCr4 tetrahedra.
CrO crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are one shorter (2.06 Å) and three longer (2.07 Å) Cr–O bond lengths. O2- is bonded to four equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing OCr4 tetrahedra.
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