SEARCH · Engineering Papers
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
(N(CH3)4)2HF2I(OF)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrogen fluoride hydrogen fluoride molecules, eight tetramethylammonium molecules, and four I(OF)2 clusters. In each I(OF)2 cluster, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. I1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two F1- atoms. Both I–F bond lengths are 2.08 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I1- 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
K2NaNbO2F4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- and eight equivalent F1- atoms to form KO4F8 cuboctahedra that share corners with twelve equivalent KO4F8 cuboctahedra, faces with six equivalent KO4F8 cuboctahedra, faces with four equivalent NaO2F4 octahedra, and faces with four equivalent NbO2F4 octahedra. All K–O bond lengths are 3.09 Å. All K–F bond lengths are 3.04 Å. Na1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form NaO2F4 octahedra that share corners with six equivalent NbO2F4 octahedra and faces with eight equivalent KO4F8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–O bond lengths are 2.36 Å. All Na–F bond lengths are 2.31 Å. Nb5+ is bonded to two equivalent O2- and four equivalent F1- atoms to form NbO2F4 octahedra that share corners with six equivalent NaO2F4 octahedra and faces with eight equivalent KO4F8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Nb–O bond lengths are 1.89 Å. All Nb–F bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Nb5+ atom. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Nb5+ 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
CF3C2S2O2F crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four fluoroform molecules and two C2S2O2F ribbons oriented in the (2, 0, 1) direction. In each C2S2O2F ribbon, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.80 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2-, one O2-, and one F1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–F bond length is 1.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, and one F1- atom. The S–F bond length is 3.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ and one S2- 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
Cs2WO2F4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four equivalent O2- and eight equivalent F1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.45 Å. There are a spread of Cs–F bond distances ranging from 3.24–3.40 Å. W6+ is bonded in an octahedral geometry to two equivalent O2- and four equivalent F1- atoms. Both W–O bond lengths are 1.84 Å. All W–F bond lengths are 1.98 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one W6+ atom. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one W6+ 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
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