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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf3(CuSi)4 by Materials Project

Hf3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.81 Å) and two longer (2.87 Å) Hf–Si bond lengths. In the second Hf4+ site, Hf4+ is bonded to six Si4- atoms to form edge-sharing HfSi6 octahedra. There are four shorter (2.77 Å) and two longer (2.81 Å) Hf–Si bond lengths. Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Si4- atoms. The Cu–Cu bond length is 2.47 Å. There are a spread of Cu–Si bond distances ranging from 2.33–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Hf4+ and six equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(Cu2Si)2 by Materials Project

Hf3(Cu2Si)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to seven Cu and four equivalent Si atoms. There are a spread of Hf–Cu bond distances ranging from 2.61–3.02 Å. All Hf–Si bond lengths are 2.75 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Hf, four Cu, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing CuHf6Cu4Si2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.71 Å) Cu–Cu bond lengths. Both Cu–Si bond lengths are 2.42 Å. In the second Cu site, Cu is bonded in a distorted trigonal planar geometry to three equivalent Hf and six equivalent Cu atoms. Si is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCuSi2 by Materials Project

HfCuSi2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded to four equivalent Cu and eight Si atoms to form distorted HfCu4Si8 cuboctahedra that share corners with four equivalent HfCu4Si8 cuboctahedra, edges with eight equivalent HfCu4Si8 cuboctahedra, edges with eight equivalent CuHf4Cu4Si4 cuboctahedra, faces with four equivalent HfCu4Si8 cuboctahedra, and faces with four equivalent CuHf4Cu4Si4 cuboctahedra. All Hf–Cu bond lengths are 3.02 Å. There are four shorter (2.73 Å) and four longer (2.79 Å) Hf–Si bond lengths. Cu is bonded to four equivalent Hf, four equivalent Cu, and four equivalent Si atoms to form CuHf4Cu4Si4 cuboctahedra that share corners with four equivalent CuHf4Cu4Si4 cuboctahedra, edges with eight equivalent HfCu4Si8 cuboctahedra, faces with four equivalent HfCu4Si8 cuboctahedra, and faces with eight equivalent CuHf4Cu4Si4 cuboctahedra. All Cu–Cu bond lengths are 2.61 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 Hf and four equivalent Si atoms. All Si–Si bond lengths are 2.61 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Hf and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCuSi by Materials Project

HfCuSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Cu and five equivalent Si atoms. There are a spread of Hf–Cu bond distances ranging from 2.83–2.98 Å. There are a spread of Hf–Si bond distances ranging from 2.75–2.80 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Si atoms. There are a spread of Cu–Si bond distances ranging from 2.37–2.52 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4CuSi4 by Materials Project

Hf4CuSi4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to one Cu and seven Si atoms. The Hf–Cu bond length is 3.11 Å. There are a spread of Hf–Si bond distances ranging from 2.68–2.88 Å. In the second Hf site, Hf is bonded in a 9-coordinate geometry to three equivalent Cu and six Si atoms. There are two shorter (3.03 Å) and one longer (3.14 Å) Hf–Cu bond lengths. There are a spread of Hf–Si bond distances ranging from 2.71–2.81 Å. Cu is bonded to eight Hf and four equivalent Si atoms to form a mixture of edge and face-sharing CuHf8Si4 cuboctahedra. All Cu–Si bond lengths are 2.38 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Hf and two Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Hf, two equivalent Cu, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4CuSi3 by Materials Project

Hf4CuSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to one Cu and six Si atoms. The Hf–Cu bond length is 2.79 Å. There are four shorter (2.71 Å) and two longer (2.92 Å) Hf–Si bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cu and five Si atoms. Both Hf–Cu bond lengths are 2.89 Å. There are one shorter (2.70 Å) and four longer (2.74 Å) Hf–Si bond lengths. In the third Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Cu and three Si atoms. All Hf–Cu bond lengths are 2.74 Å. There are one shorter (2.71 Å) and two longer (2.89 Å) Hf–Si bond lengths. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.93 Å. Cu is bonded in a 9-coordinate geometry to seven Hf and two equivalent Si atoms. Both Cu–Si bond lengths are 2.38 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Si atoms. Both Si–Si bond lengths are 2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2CuSi4 by Materials Project

Hf2CuSi4 is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Hf–Si bond distances ranging from 2.70–2.97 Å. In the second Hf site, Hf is bonded to four equivalent Cu and eight Si atoms to form distorted HfCu4Si8 cuboctahedra that share corners with four equivalent HfCu4Si8 cuboctahedra, edges with four equivalent HfCu4Si8 cuboctahedra, edges with eight equivalent CuHf4Cu4Si4 cuboctahedra, faces with four equivalent HfCu4Si8 cuboctahedra, and faces with four equivalent CuHf4Cu4Si4 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.02 Å) Hf–Cu bond lengths. There are four shorter (2.73 Å) and four longer (2.77 Å) Hf–Si bond lengths. Cu is bonded to four equivalent Hf, four equivalent Cu, and four equivalent Si atoms to form CuHf4Cu4Si4 cuboctahedra that share corners with four equivalent CuHf4Cu4Si4 cuboctahedra, edges with eight equivalent HfCu4Si8 cuboctahedra, faces with four equivalent HfCu4Si8 cuboctahedra, and faces with eight equivalent CuHf4Cu4Si4 cuboctahedra. All Cu–Cu bond lengths are 2.60 Å. All Cu–Si bond lengths are 2.41 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six equivalent Hf and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Hf and four equivalent Si atoms. All Si–Si bond lengths are 2.60 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Hf and four equivalent Si atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗