Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “CrO3”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

14 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CrO3 by Materials Project

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 is two shorter (1.59 Å) and two longer (1.77 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. 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 bent 150 degrees geometry to two equivalent Cr6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrO3 by Materials Project

CrO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four 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 1.58–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrO3 by Materials Project

CrO3 crystallizes in the hexagonal P6_3/mmc 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 corner-sharing CrO5 trigonal bipyramids. There is two shorter (1.71 Å) and three longer (1.98 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cr6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrO3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrO3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrO3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrO3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrO3 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 CrO3 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 CrO3 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 CrO3 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 VCrO3 by Materials Project

V(CrO3) is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with seven CrO6 octahedra, edges with three VO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with seven CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with eight CrO6 octahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CrO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with five VO6 octahedra, edges with three CrO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven VO6 octahedra, edges with three CrO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven VO6 octahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CrO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent VO6 octahedra, corners with five CrO6 octahedra, edges with three VO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cr–O bond distances ranging from 2.01–2.07 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with eight VO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Cr–O bond distances ranging from 2.01–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OV2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OV2Cr2 trigonal pyramids. In the third O2- site, O2- is bonded to one V3+ and three Cr3+ atoms to form a mixture of distorted edge and corner-sharing OVCr3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OV2Cr2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form distorted OV2Cr2 trigonal pyramids that share corners with twelve OV2Cr2 trigonal pyramids and edges with four OV3Cr trigonal pyramids. In the sixth O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form distorted OV2Cr2 trigonal pyramids that share corners with twelve OV2Cr2 trigonal pyramids and edges with four OVCr3 trigonal pyramids. In the seventh O2- site, O2- is bonded to three V3+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing OV3Cr trigonal pyramids. In the eighth O2- site, O2- is bonded to one V3+ and three Cr3+ atoms to form a mixture of distorted edge and corner-sharing OVCr3 trigonal pyramids. In the ninth O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form distorted OV2Cr2 trigonal pyramids that share corners with twelve OV2Cr2 trigonal pyramids and edges with four OV3Cr trigonal pyramids. In the tenth O2- site, O2- is bonded to three V3+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing OV3Cr trigonal pyramids. In the eleventh O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form distorted OV2Cr2 trigonal pyramids that share corners with twelve OV2Cr2 trigonal pyramids and edges with four OV3Cr trigonal pyramids. In the twelfth O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OV2Cr2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCrO3 by Materials Project

V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.06 Å. In the second V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.47 Å. In the third V3+ site, V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.85–2.45 Å. In the fourth V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.07 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.73–2.04 Å. In the second Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.48 Å. In the third Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.82–2.47 Å. In the fourth Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.71–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two V3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCrO3 by Materials Project

V(CrO3) is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent CrO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are three shorter (2.02 Å) and three longer (2.10 Å) V–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with three equivalent VO6 octahedra, corners with six equivalent CrO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (2.01 Å) and three longer (2.08 Å) Cr–O bond lengths. O2- is bonded to two equivalent V3+ and two equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OV2Cr2 trigonal pyramids.

36 MATERIALS SCIENCE↗