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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf3(NbGe2)2 by Materials Project

Hf3(NbGe2)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.80–3.01 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.71–2.83 Å. Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.59–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Hf, four equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Hf, three equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.78 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Nb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4NbGe4 by Materials Project

Hf4NbGe4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.64–2.82 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.79–3.11 Å. Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.69–2.88 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to seven Hf and one Nb atom. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Nb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Nb3Ge4 by Materials Project

Hf2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.77–2.98 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.59–2.76 Å. In the second Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Ge bond distances ranging from 2.65–2.81 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Hf, four Nb, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four Nb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Hf, six Nb, and one Ge atom.

36 MATERIALS SCIENCE↗