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DOE OSTI2020

Materials Data on NbSiGe by Materials Project

NbGeSi crystallizes in the trigonal P3_212 space group. The structure is three-dimensional. Nb2+ is bonded in a distorted pentagonal planar geometry to five equivalent Si4- atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.86 Å. Ge2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Ge–Si bond distances ranging from 2.63–2.88 Å. Si4- is bonded in a 10-coordinate geometry to five equivalent Nb2+ and five equivalent Ge2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nb6SiGe by Materials Project

Nb6GeSi crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ge, and two equivalent Si atoms. There are one shorter (2.53 Å) and one longer (2.62 Å) Nb–Nb bond lengths. Both Nb–Ge bond lengths are 2.89 Å. Both Nb–Si bond lengths are 2.87 Å. Ge is bonded to twelve equivalent Nb atoms to form GeNb12 cuboctahedra that share edges with six equivalent GeNb12 cuboctahedra and faces with eight equivalent SiNb12 cuboctahedra. Si is bonded to twelve equivalent Nb atoms to form SiNb12 cuboctahedra that share edges with six equivalent SiNb12 cuboctahedra and faces with eight equivalent GeNb12 cuboctahedra.

36 MATERIALS SCIENCE↗