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DOE OSTI2020

Materials Data on ZrZn2 by Materials Project

ZrZn2 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 Zn atoms. All Zr–Zr bond lengths are 3.21 Å. All Zr–Zn bond lengths are 3.07 Å. Zn is bonded to six equivalent Zr and six equivalent Zn atoms to form a mixture of edge, face, and corner-sharing ZnZr6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrZn22 by Materials Project

ZrZn22 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are twelve shorter (3.03 Å) and four longer (3.07 Å) Zr–Zn bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form a mixture of edge, corner, and face-sharing ZnZn12 cuboctahedra. There are six shorter (2.51 Å) and six longer (2.84 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 2.97 Å. In the third Zn site, Zn is bonded to twelve Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.68–2.84 Å. In the fourth Zn site, Zn is bonded to one Zr and eleven Zn atoms to form a mixture of edge, corner, and face-sharing ZnZrZn11 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.96 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrZn by Materials Project

ZnZr is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zr–Zn bond lengths are 2.90 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrZn by Materials Project

ZnZr is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded to six equivalent Zn atoms to form a mixture of corner and edge-sharing ZrZn6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–Zn bond lengths are 2.75 Å. Zn is bonded to six equivalent Zr atoms to form a mixture of corner and edge-sharing ZnZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrZn3 by Materials Project

Zn3Zr crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve Zn atoms to form a mixture of face and corner-sharing ZrZn12 cuboctahedra. There are six shorter (2.83 Å) and six longer (2.95 Å) Zr–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Zr and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.72–3.09 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Zr and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.72–3.09 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zr3Zn by Materials Project

Zr3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Zn atoms to form ZrZr8Zn4 cuboctahedra that share corners with twelve equivalent ZrZr8Zn4 cuboctahedra, edges with eight equivalent ZnZr12 cuboctahedra, edges with sixteen ZrZr8Zn4 cuboctahedra, faces with four equivalent ZnZr12 cuboctahedra, and faces with fourteen ZrZr8Zn4 cuboctahedra. There are four shorter (3.04 Å) and four longer (3.12 Å) Zr–Zr bond lengths. All Zr–Zn bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to eight equivalent Zr and four equivalent Zn atoms to form distorted ZrZr8Zn4 cuboctahedra that share corners with four equivalent ZrZr8Zn4 cuboctahedra, corners with eight equivalent ZnZr12 cuboctahedra, edges with twenty-four ZrZr8Zn4 cuboctahedra, faces with six equivalent ZnZr12 cuboctahedra, and faces with twelve ZrZr8Zn4 cuboctahedra. All Zr–Zn bond lengths are 3.04 Å. Zn is bonded to twelve Zr atoms to form ZnZr12 cuboctahedra that share corners with four equivalent ZnZr12 cuboctahedra, corners with eight equivalent ZrZr8Zn4 cuboctahedra, edges with eight equivalent ZnZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Zn4 cuboctahedra, faces with four equivalent ZnZr12 cuboctahedra, and faces with fourteen ZrZr8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrZn16 by Materials Project

ZrZn16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to fifteen Zn atoms. There are a spread of Zr–Zn bond distances ranging from 2.84–3.01 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Zr and eight Zn atoms. There are four shorter (2.75 Å) and four longer (2.80 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Zr and ten Zn atoms to form ZnZr2Zn10 cuboctahedra that share corners with two equivalent ZnZr2Zn10 cuboctahedra and faces with six equivalent ZnZn12 cuboctahedra. There are six shorter (2.65 Å) and four longer (2.88 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 9-coordinate geometry to one Zr and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–3.13 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to one Zr and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.14 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to one Zr and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.90 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Zr and eleven Zn atoms. There are one shorter (2.61 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to twelve Zn atoms to form distorted ZnZn12 cuboctahedra that share edges with three equivalent ZnZn12 cuboctahedra and faces with four ZnZr2Zn10 cuboctahedra. The Zn–Zn bond length is 2.90 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zr2Zn by Materials Project

ZnZr2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two ZnZr2 sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 12-coordinate geometry to four equivalent Zn atoms. All Zr–Zn bond lengths are 2.94 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zr3Zn2 by Materials Project

Zn2Zr3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four equivalent Zn atoms. All Zr–Zn bond lengths are 3.08 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Zn atoms. There are two shorter (2.79 Å) and four longer (2.93 Å) Zr–Zn bond lengths. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Zn atoms. There are two shorter (2.80 Å) and four longer (2.88 Å) Zr–Zn bond lengths. Zn is bonded in a 10-coordinate geometry to eight Zr and two equivalent Zn atoms. There are one shorter (2.61 Å) and one longer (2.72 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zr4Zn by Materials Project

Zr4Zn is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Zr4Zn clusters. Zr is bonded in a single-bond geometry to one Zn atom. The Zr–Zn bond length is 2.52 Å. Zn is bonded in a tetrahedral geometry to four equivalent Zr atoms.

36 MATERIALS SCIENCE↗