SEARCH · Search NASA
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.
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
(Co(H3O2)2)2H2(HCl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrochloric acid molecules; four hydrochloric acid molecules; two hydrogen molecules; and two Co(H3O2)2 ribbons oriented in the (0, 1, 0) direction. In each Co(H3O2)2 ribbon, Co2+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.67–2.05 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.
CoH2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two CoH2OCl2 ribbons oriented in the (1, 0, 0) direction. Co2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing CoCl5O octahedra. The Co–O bond length is 2.03 Å. There are a spread of Co–Cl bond distances ranging from 2.45–2.51 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Co2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Co2+ 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
CoH8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cobalt chloride tetrahydrate molecules. Co2+ is bonded in an octahedral geometry to four O2- and two Cl1- atoms. There are a spread of Co–O bond distances ranging from 2.10–2.17 Å. Both Co–Cl bond lengths are 2.43 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.