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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr3(CuSi)4 by Materials Project

Zr3Cu4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.84 Å) and two longer (2.88 Å) Zr–Si bond lengths. In the second Zr4+ site, Zr4+ is bonded to six Si4- atoms to form edge-sharing ZrSi6 octahedra. There are four shorter (2.80 Å) and two longer (2.84 Å) Zr–Si bond lengths. Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Si4- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–Si bond distances ranging from 2.35–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Zr4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.45 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Zr4+ and six equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCuSi2 by Materials Project

ZrCuSi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded to four equivalent Cu and eight Si atoms to form distorted ZrCu4Si8 cuboctahedra that share corners with four equivalent ZrCu4Si8 cuboctahedra, edges with eight equivalent ZrCu4Si8 cuboctahedra, edges with eight equivalent CuZr4Cu4Si4 cuboctahedra, faces with four equivalent ZrCu4Si8 cuboctahedra, and faces with four equivalent CuZr4Cu4Si4 cuboctahedra. All Zr–Cu bond lengths are 3.04 Å. There are four shorter (2.76 Å) and four longer (2.82 Å) Zr–Si bond lengths. Cu is bonded to four equivalent Zr, four equivalent Cu, and four equivalent Si atoms to form CuZr4Cu4Si4 cuboctahedra that share corners with four equivalent CuZr4Cu4Si4 cuboctahedra, edges with eight equivalent ZrCu4Si8 cuboctahedra, faces with four equivalent ZrCu4Si8 cuboctahedra, and faces with eight equivalent CuZr4Cu4Si4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. All Cu–Si bond lengths are 2.42 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Cu atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCuSi by Materials Project

CuZrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr3+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 square pyramids that share corners with eight equivalent ZrSi5 square pyramids, corners with eight equivalent CuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with six equivalent CuSi4 tetrahedra. There are a spread of Zr–Si bond distances ranging from 2.79–2.84 Å. Cu1+ is bonded to four equivalent Si4- atoms to form distorted CuSi4 tetrahedra that share corners with eight equivalent ZrSi5 square pyramids, corners with eight equivalent CuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with two equivalent CuSi4 tetrahedra. There are a spread of Cu–Si bond distances ranging from 2.38–2.56 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(Cu2Si3)2 by Materials Project

Zr3Cu4Si6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si+2.67- atoms. All Zr–Si bond lengths are 2.88 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si+2.67- atoms. There are four shorter (2.77 Å) and four longer (2.83 Å) Zr–Si bond lengths. Cu1+ is bonded to four Si+2.67- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.44 Å) Cu–Si bond lengths. There are three inequivalent Si+2.67- sites. In the first Si+2.67- site, Si+2.67- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Si+2.67- atoms. All Si–Si bond lengths are 2.64 Å. In the second Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to four equivalent Zr4+, four equivalent Cu1+, and one Si+2.67- atom. The Si–Si bond length is 2.30 Å. In the third Si+2.67- site, Si+2.67- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(Cu2Si)2 by Materials Project

Zr3Cu4Si2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to seven Cu and four equivalent Si atoms. There are a spread of Zr–Cu bond distances ranging from 2.63–3.04 Å. All Zr–Si bond lengths are 2.77 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted trigonal planar geometry to three equivalent Zr and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.54 Å. In the second Cu site, Cu is bonded to six equivalent Zr, four Cu, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing CuZr6Cu4Si2 cuboctahedra. Both Cu–Cu bond lengths are 2.73 Å. Both Cu–Si bond lengths are 2.45 Å. Si is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2CuSi4 by Materials Project

Zr2CuSi4 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded in a 8-coordinate geometry to eight Si2- atoms. There are four shorter (2.76 Å) and four longer (2.81 Å) Zr–Si bond lengths. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a 10-coordinate geometry to ten Si2- atoms. There are a spread of Zr–Si bond distances ranging from 2.72–2.98 Å. Cu1+ is bonded to four equivalent Si2- atoms to form a mixture of distorted corner and edge-sharing CuSi4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 8-coordinate geometry to six equivalent Zr+3.50+ and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si2- site, Si2- is bonded in a 8-coordinate geometry to four Zr+3.50+ and four equivalent Si2- atoms. All Si–Si bond lengths are 2.61 Å. In the third Si2- site, Si2- is bonded in a 8-coordinate geometry to four Zr+3.50+ and four equivalent Si2- atoms. In the fourth Si2- site, Si2- is bonded in a 8-coordinate geometry to four equivalent Zr+3.50+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗