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27 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrCu5 by Materials Project

Cu5Zr crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.84 Å) and four longer (2.96 Å) Zr–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Cu atoms. All Cu–Cu bond lengths are 2.83 Å. In the second Cu site, Cu is bonded to three equivalent Zr and nine Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuZr3Cu9 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.43 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cu by Materials Project

Zr2Cu crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Cu atoms. There are two shorter (2.90 Å) and two longer (3.20 Å) Zr–Cu bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Zr–Cu bond lengths are 2.67 Å. Cu is bonded in a 12-coordinate geometry to nine Zr and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Cu by Materials Project

Zr3Cu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Cu atoms to form distorted ZrZr8Cu4 cuboctahedra that share corners with twelve equivalent ZrZr8Cu4 cuboctahedra, edges with eight equivalent CuZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Cu4 cuboctahedra, faces with four equivalent CuZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Cu4 cuboctahedra. All Zr–Zr bond lengths are 3.05 Å. All Zr–Cu bond lengths are 3.05 Å. Cu is bonded to twelve equivalent Zr atoms to form CuZr12 cuboctahedra that share corners with twelve equivalent CuZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Cu4 cuboctahedra, faces with six equivalent CuZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCu3 by Materials Project

ZrCu3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Cu atoms to form a mixture of face and corner-sharing ZrCu12 cuboctahedra. There are six shorter (2.77 Å) and six longer (2.83 Å) Zr–Cu bond lengths. Cu is bonded in a 12-coordinate geometry to four equivalent Zr and eight equivalent Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCu2 by Materials Project

Cu2Zr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr is bonded in a distorted q6 geometry to ten equivalent Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.73–2.88 Å. Cu is bonded in a 12-coordinate geometry to five equivalent Zr and four equivalent Cu atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cu by Materials Project

Zr2Cu crystallizes in the monoclinic C2/m 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 Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.78–3.12 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Cu atoms. There are two shorter (2.70 Å) and one longer (3.08 Å) Zr–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to eight Zr and one Cu atom. The Cu–Cu bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCu by Materials Project

CuZr is delta Molybdenum Boride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Zr is bonded in a 7-coordinate geometry to seven equivalent Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.76–2.95 Å. Cu is bonded in a 9-coordinate geometry to seven equivalent Zr and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCu by Materials Project

CuZr crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.68–2.99 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.71–2.88 Å. In the third Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.76–2.91 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to seven Zr and three Cu atoms. There are one shorter (2.62 Å) and two longer (2.66 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to seven Zr and three Cu atoms. Both Cu–Cu bond lengths are 2.58 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to seven Zr and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr14Cu51 by Materials Project

Cu51Zr14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to fifteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.71–2.96 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.80–2.92 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.70–3.00 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.75–3.05 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.76–2.94 Å. There are thirteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Zr and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.59 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Zr and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.57 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.85 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–2.84 Å. In the fifth Cu site, Cu is bonded to four Zr and eight Cu atoms to form a mixture of corner, edge, and face-sharing CuZr4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.43–2.57 Å. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Zr and seven Cu atoms. All Cu–Cu bond lengths are 2.53 Å. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Zr and seven Cu atoms. All Cu–Cu bond lengths are 2.52 Å. In the eighth Cu site, Cu is bonded to four Zr and eight Cu atoms to form a mixture of corner, edge, and face-sharing CuZr4Cu8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.61 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–2.66 Å. In the tenth Cu site, Cu is bonded to four Zr and eight Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuZr4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.69 Å. In the eleventh Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. The Cu–Cu bond length is 2.54 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to four Zr and eight Cu atoms. The Cu–Cu bond length is 2.83 Å. In the thirteenth Cu site, Cu is bonded in a 2-coordinate geometry to four Zr and six Cu atoms. Both Cu–Cu bond lengths are 2.45 Å.

36 MATERIALS SCIENCE↗