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DOE OSTI2020

Materials Data on ZrCd by Materials Project

ZrCd crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Cd atoms to form ZrZr8Cd4 cuboctahedra that share corners with four equivalent ZrZr8Cd4 cuboctahedra, corners with eight equivalent CdZr4Cd8 cuboctahedra, edges with eight equivalent ZrZr8Cd4 cuboctahedra, edges with sixteen equivalent CdZr4Cd8 cuboctahedra, faces with six equivalent CdZr4Cd8 cuboctahedra, and faces with twelve equivalent ZrZr8Cd4 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.16 Å) Zr–Zr bond lengths. All Zr–Cd bond lengths are 3.23 Å. Cd is bonded to four equivalent Zr and eight equivalent Cd atoms to form CdZr4Cd8 cuboctahedra that share corners with four equivalent CdZr4Cd8 cuboctahedra, corners with eight equivalent ZrZr8Cd4 cuboctahedra, edges with eight equivalent CdZr4Cd8 cuboctahedra, edges with sixteen equivalent ZrZr8Cd4 cuboctahedra, faces with six equivalent ZrZr8Cd4 cuboctahedra, and faces with twelve equivalent CdZr4Cd8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.16 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrCd(CO2)8 by Materials Project

ZrCd(CO2)8 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.24 Å) Zr–O bond lengths. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.58 Å) Cd–O bond lengths. There are two inequivalent C+3.25+ sites. In the first C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C+3.25+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one C+3.25+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C+3.25+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C+3.25+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zr3Cd2 by Materials Project

(Zr)2ZrCdCd crystallizes in the orthorhombic Pmmm space group. The structure is one-dimensional and consists of one cadmium molecule; one Zr ribbon oriented in the (1, 0, 0) direction; and one ZrCd ribbon oriented in the (1, 0, 0) direction. In the Zr ribbon, Zr is bonded in a linear geometry to two equivalent Zr atoms. Both Zr–Zr bond lengths are 2.75 Å. In the ZrCd ribbon, Zr is bonded in a linear geometry to two equivalent Cd atoms. Both Zr–Cd bond lengths are 2.75 Å. Cd is bonded in a linear geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗