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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr3SiMo8 by Materials Project

Zr3Mo8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and three equivalent Si atoms. There are a spread of Zr–Mo bond distances ranging from 3.00–3.14 Å. All Zr–Si bond lengths are 3.27 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.11 Å) and nine longer (3.15 Å) Zr–Mo bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and one Si atom. There are a spread of Zr–Mo bond distances ranging from 3.12–3.15 Å. The Zr–Si bond length is 3.20 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent Zr, six Mo, and three equivalent Si atoms to form MoZr3Si3Mo6 cuboctahedra that share corners with twelve MoZr4Si2Mo6 cuboctahedra, edges with six equivalent MoZr3Si3Mo6 cuboctahedra, and faces with twenty MoZr6Mo6 cuboctahedra. There are three shorter (2.63 Å) and three longer (2.65 Å) Mo–Mo bond lengths. All Mo–Si bond lengths are 3.15 Å. In the second Mo site, Mo is bonded to six Zr and six Mo atoms to form MoZr6Mo6 cuboctahedra that share corners with twelve MoZr5SiMo6 cuboctahedra, edges with six equivalent MoZr6Mo6 cuboctahedra, and faces with twenty MoZr3Si3Mo6 cuboctahedra. There are three shorter (2.68 Å) and three longer (2.72 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to four Zr, six Mo, and two equivalent Si atoms to form MoZr4Si2Mo6 cuboctahedra that share corners with eighteen MoZr3Si3Mo6 cuboctahedra, edges with six MoZr5SiMo6 cuboctahedra, and faces with eighteen MoZr3Si3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.75 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 3.10 Å. In the fourth Mo site, Mo is bonded to five Zr, six Mo, and one Si atom to form MoZr5SiMo6 cuboctahedra that share corners with eighteen MoZr3Si3Mo6 cuboctahedra, edges with six MoZr4Si2Mo6 cuboctahedra, and faces with eighteen MoZr3Si3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.75 Å) Mo–Mo bond lengths. The Mo–Si bond length is 3.07 Å. Si is bonded in a 1-coordinate geometry to four Zr and twelve Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2SiMo3 by Materials Project

Zr2Mo3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to nine equivalent Mo and three equivalent Si atoms. There are six shorter (3.11 Å) and three longer (3.13 Å) Zr–Mo bond lengths. All Zr–Si bond lengths are 3.10 Å. Mo is bonded to six equivalent Zr, four equivalent Mo, and two equivalent Si atoms to form MoZr6Si2Mo4 cuboctahedra that share corners with four equivalent SiZr6Mo6 cuboctahedra, corners with fourteen equivalent MoZr6Si2Mo4 cuboctahedra, edges with six equivalent MoZr6Si2Mo4 cuboctahedra, faces with six equivalent SiZr6Mo6 cuboctahedra, and faces with twelve equivalent MoZr6Si2Mo4 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.69 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 2.68 Å. Si is bonded to six equivalent Zr and six equivalent Mo atoms to form SiZr6Mo6 cuboctahedra that share corners with twelve equivalent MoZr6Si2Mo4 cuboctahedra, edges with six equivalent SiZr6Mo6 cuboctahedra, faces with two equivalent SiZr6Mo6 cuboctahedra, and faces with eighteen equivalent MoZr6Si2Mo4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiMo by Materials Project

MoSiZr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent MoSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent MoSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.76–2.93 Å. Mo2+ is bonded to four equivalent Si4- atoms to form distorted MoSi4 tetrahedra that share corners with eight equivalent MoSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent MoSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Mo–Si bond distances ranging from 2.53–2.69 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Mo2+ atoms.

36 MATERIALS SCIENCE↗