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3 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrCr2 by Materials Project

ZrCr2 is Hexagonal Laves 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 four equivalent Zr and twelve Cr atoms. All Zr–Zr bond lengths are 3.09 Å. There are three shorter (2.91 Å) and nine longer (2.98 Å) Zr–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Zr and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrZr6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.51 Å. In the second Cr site, Cr is bonded to six equivalent Zr and six Cr atoms to form a mixture of face, edge, and corner-sharing CrZr6Cr6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.55 Å) Cr–Cr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCr2 by Materials Project

ZrCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Cr atoms. There are one shorter (3.09 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.96–2.98 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Cr atoms. The Zr–Zr bond length is 3.10 Å. There are a spread of Zr–Cr bond distances ranging from 2.95–2.98 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.54 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.52–2.55 Å. In the third Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCr2 by Materials Project

ZrCr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Cr atoms. All Zr–Zr bond lengths are 3.09 Å. All Zr–Cr bond lengths are 2.96 Å. Cr is bonded to six equivalent Zr and six equivalent Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.53 Å.

36 MATERIALS SCIENCE↗