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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr3Si by Materials Project

Zr3Si 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 Si atoms. There are one shorter (2.80 Å) and one longer (2.84 Å) Zr–Si bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are a spread of Zr–Si bond distances ranging from 2.78–2.88 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Si atoms. There are a spread of Zr–Si bond distances ranging from 2.76–2.91 Å. Si is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Si by Materials Project

Zr3Si is beta Cu3Ti-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 Si atoms to form distorted ZrZr8Si4 cuboctahedra that share corners with four equivalent SiZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Si4 cuboctahedra, edges with six equivalent SiZr12 cuboctahedra, edges with twelve equivalent ZrZr8Si4 cuboctahedra, faces with four equivalent SiZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Si4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 2.95–3.17 Å. There are two shorter (3.01 Å) and two longer (3.06 Å) Zr–Si bond lengths. Si is bonded to twelve equivalent Zr atoms to form SiZr12 cuboctahedra that share corners with six equivalent SiZr12 cuboctahedra, corners with twelve equivalent ZrZr8Si4 cuboctahedra, edges with eighteen equivalent ZrZr8Si4 cuboctahedra, faces with eight equivalent SiZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Si4 cuboctahedra.

36 MATERIALS SCIENCE↗