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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BiF3 by Materials Project

BiF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.28–2.49 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiF3 by Materials Project

BiF3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Bi3+ is bonded in a distorted body-centered cubic geometry to fourteen F1- atoms. There are eight shorter (2.50 Å) and six longer (2.88 Å) Bi–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of face, edge, and corner-sharing FBi4F4 tetrahedra. All F–F bond lengths are 2.50 Å. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six equivalent Bi3+ and eight equivalent F1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiF3 by Materials Project

BiF3 is alpha bismuth trifluoride structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Bi3+ is bonded in a distorted body-centered cubic geometry to fourteen F1- atoms. There are a spread of Bi–F bond distances ranging from 2.47–2.92 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to six equivalent Bi3+ and eight F1- atoms. There are a spread of F–F bond distances ranging from 2.45–2.54 Å. In the second F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra. In the third F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra. In the fourth F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra. In the fifth F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiF3 by Materials Project

BiF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Bi3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.67 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-temperature lean Cu alloys with Cr-to-Nb atomic ratio of 2

Two Cu-Cr-Nb alloys, denoted as alloy 1 (comprising Cu-0.89 at% Cr-0.42 at% Nb) and alloy 2 (comprising Cu-1.84 at% Cr-0.99 at% Nb), were produced through a series of manufacturing processes including vacuum induction melting, melt spinning, consolidation, brazing, and baking, with both alloys aimed at achieving a nominal Cr-to-Nb atomic ratio of 2. Microstructural characterization using transmission electron microscopy and X-ray diffraction identified the cubic C15 Laves-phase Cr 2 Nb as the dominant precipitate in both alloys, cross-validated by thermodynamic calculations and atomistic simulation-based density functional theory (DFT). Besides cubic C15 Cr 2 Nb, hexagonal C14-phase Cr 2 Nb and α-BiF3 cubic structured Cr 3 Nb were also observed in the alloys, including a coherent interface formed between the Cr 3 Nb precipitate and the Cu matrix. The hardness of the alloys increases, and the electrical conductivity decreases with increasing alloying addition content; two practical equations described the trends. Further DFT simulations revealed that the electrical conductivity (conductance) of the Cu/Cr 2 Nb interface is an order of magnitude higher than the intrinsic Cu high-angle grain boundaries.

36 MATERIALS SCIENCE↗