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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr5Ge3 by Materials Project

Zr5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.77–3.03 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Zr–Ge bond lengths are 2.88 Å. Ge is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGe2 by Materials Project

ZrGe2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–3.14 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Zr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGe by Materials Project

ZrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 7-coordinate geometry to seven equivalent Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.75–3.07 Å. Ge is bonded in a 9-coordinate geometry to seven equivalent Zr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Ge by Materials Project

Zr3Ge crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Ge atoms. There are one shorter (2.83 Å) and one longer (2.88 Å) Zr–Ge bond lengths. In the second Zr site, Zr is bonded in a distorted see-saw-like geometry to four equivalent Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.80–2.88 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–2.94 Å. Ge is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Ge4 by Materials Project

Zr5Ge4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six Ge atoms to form corner-sharing ZrGe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Zr–Ge bond distances ranging from 2.79–2.92 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.81–3.17 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.68–2.87 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Zr and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Zr and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Ge by Materials Project

Zr3Ge is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Ge atoms to form distorted ZrZr8Ge4 cuboctahedra that share corners with four equivalent GeZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Ge4 cuboctahedra, edges with six equivalent GeZr12 cuboctahedra, edges with twelve equivalent ZrZr8Ge4 cuboctahedra, faces with four equivalent GeZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Ge4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.00–3.14 Å. There are two shorter (3.06 Å) and two longer (3.07 Å) Zr–Ge bond lengths. Ge is bonded to twelve equivalent Zr atoms to form GeZr12 cuboctahedra that share corners with six equivalent GeZr12 cuboctahedra, corners with twelve equivalent ZrZr8Ge4 cuboctahedra, edges with eighteen equivalent ZrZr8Ge4 cuboctahedra, faces with eight equivalent GeZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗