Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Nb3Fe”

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.

4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb3Fe(Se4S)2 by Materials Project

Nb3Fe(Se4S)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Nb3Fe(Se4S)2 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.25- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.76 Å. In the second Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.25- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.82 Å. In the third Nb4+ site, Nb4+ is bonded to three Se+1.25- and three S2- atoms to form distorted NbSe3S3 octahedra that share edges with two equivalent NbSe3S3 octahedra and edges with two equivalent FeSe3S3 octahedra. There are two shorter (2.69 Å) and one longer (2.83 Å) Nb–Se bond lengths. There are one shorter (2.30 Å) and two longer (2.43 Å) Nb–S bond lengths. Fe2+ is bonded to three Se+1.25- and three S2- atoms to form FeSe3S3 octahedra that share edges with two equivalent NbSe3S3 octahedra and edges with two equivalent FeSe3S3 octahedra. All Fe–Se bond lengths are 2.47 Å. There are one shorter (2.27 Å) and two longer (2.32 Å) Fe–S bond lengths. There are eight inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the second Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the third Se+1.25- site, Se+1.25- is bonded in a 4-coordinate geometry to three Nb4+ and one Fe2+ atom. In the fourth Se+1.25- site, Se+1.25- is bonded to four Nb4+ atoms to form distorted corner-sharing SeNb4 tetrahedra. In the fifth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the sixth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the seventh Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to one Nb4+ and two equivalent Fe2+ atoms. In the eighth Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to three Nb4+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Nb4+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Fe by Materials Project

Nb3Fe is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a square co-planar geometry to eight equivalent Nb and four equivalent Fe atoms. All Nb–Nb bond lengths are 2.99 Å. All Nb–Fe bond lengths are 2.68 Å. In the second Nb site, Nb is bonded to eight Nb and four equivalent Fe atoms to form NbNb8Fe4 cuboctahedra that share corners with twelve equivalent NbNb8Fe4 cuboctahedra, edges with eight equivalent NbNb8Fe4 cuboctahedra, edges with eight equivalent FeNb12 cuboctahedra, faces with four equivalent FeNb12 cuboctahedra, and faces with ten equivalent NbNb8Fe4 cuboctahedra. All Nb–Nb bond lengths are 2.68 Å. All Nb–Fe bond lengths are 2.99 Å. Fe is bonded to twelve Nb atoms to form FeNb12 cuboctahedra that share corners with four equivalent FeNb12 cuboctahedra, edges with eight equivalent FeNb12 cuboctahedra, edges with sixteen equivalent NbNb8Fe4 cuboctahedra, faces with four equivalent FeNb12 cuboctahedra, and faces with eight equivalent NbNb8Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Fe(BiO3)6 by Materials Project

Nb3Fe(BiO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Nb–O bond distances ranging from 1.88–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Nb–O bond distances ranging from 1.88–2.28 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.40 Å. Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.38 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.64 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.68 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.76 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.58 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.79 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.78 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Nb5+, one Fe3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Nb5+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Fe3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+, one Fe3+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+, one Fe3+, and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+, one Fe3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Fe(PO4)6 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↗