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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaCd3 by Materials Project

NaCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Cd atoms. There are eight shorter (3.13 Å) and six longer (3.62 Å) Na–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Na and four equivalent Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdNa4Cd4 tetrahedra. All Cd–Cd bond lengths are 3.13 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCd3 by Materials Project

NaCd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve Cd atoms to form NaCd12 cuboctahedra that share corners with six equivalent NaCd12 cuboctahedra, corners with twelve equivalent CdNa4Cd8 cuboctahedra, edges with eighteen CdNa4Cd8 cuboctahedra, faces with eight equivalent NaCd12 cuboctahedra, and faces with twelve CdNa4Cd8 cuboctahedra. All Na–Cd bond lengths are 3.24 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Na and eight Cd atoms to form distorted CdNa4Cd8 cuboctahedra that share corners with four equivalent NaCd12 cuboctahedra, corners with fourteen CdNa4Cd8 cuboctahedra, edges with six equivalent NaCd12 cuboctahedra, edges with twelve CdNa4Cd8 cuboctahedra, faces with four equivalent NaCd12 cuboctahedra, and faces with sixteen CdNa4Cd8 cuboctahedra. There are six shorter (3.22 Å) and two longer (3.26 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to four equivalent Na and eight equivalent Cd atoms to form distorted CdNa4Cd8 cuboctahedra that share corners with four equivalent NaCd12 cuboctahedra, corners with fourteen CdNa4Cd8 cuboctahedra, edges with six equivalent NaCd12 cuboctahedra, edges with twelve equivalent CdNa4Cd8 cuboctahedra, faces with four equivalent NaCd12 cuboctahedra, and faces with sixteen CdNa4Cd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cd by Materials Project

Na3Cd is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a distorted see-saw-like geometry to four equivalent Cd atoms. There are two shorter (3.46 Å) and two longer (3.53 Å) Na–Cd bond lengths. Cd is bonded to twelve equivalent Na atoms to form a mixture of face and corner-sharing CdNa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cd by Materials Project

Na3Cd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Cd atoms to form distorted NaNa8Cd4 cuboctahedra that share corners with twelve equivalent NaNa8Cd4 cuboctahedra, edges with eight equivalent NaNa8Cd4 cuboctahedra, edges with eight equivalent CdNa12 cuboctahedra, faces with four equivalent CdNa12 cuboctahedra, and faces with ten equivalent NaNa8Cd4 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.55 Å) Na–Na bond lengths. All Na–Cd bond lengths are 3.55 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Cd atoms. All Na–Cd bond lengths are 3.43 Å. Cd is bonded to twelve Na atoms to form CdNa12 cuboctahedra that share corners with four equivalent CdNa12 cuboctahedra, edges with eight equivalent CdNa12 cuboctahedra, edges with sixteen equivalent NaNa8Cd4 cuboctahedra, faces with four equivalent CdNa12 cuboctahedra, and faces with eight equivalent NaNa8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCd3 by Materials Project

NaCd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Cd atoms to form NaCd12 cuboctahedra that share corners with four equivalent NaCd12 cuboctahedra, corners with twenty-four CdNa4Cd4 cuboctahedra, edges with eight equivalent NaCd12 cuboctahedra, edges with eight equivalent CdNa4Cd4 cuboctahedra, faces with four equivalent NaCd12 cuboctahedra, and faces with six equivalent CdNa4Cd8 cuboctahedra. There are eight shorter (3.22 Å) and four longer (3.25 Å) Na–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Na and four equivalent Cd atoms to form distorted CdNa4Cd4 cuboctahedra that share corners with eight equivalent NaCd12 cuboctahedra, corners with sixteen CdNa4Cd4 cuboctahedra, edges with four equivalent NaCd12 cuboctahedra, edges with sixteen CdNa4Cd4 cuboctahedra, and faces with six equivalent CdNa4Cd4 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to four equivalent Na and eight equivalent Cd atoms to form distorted CdNa4Cd8 cuboctahedra that share corners with eight equivalent NaCd12 cuboctahedra, corners with twenty CdNa4Cd4 cuboctahedra, edges with sixteen CdNa4Cd4 cuboctahedra, faces with four equivalent CdNa4Cd8 cuboctahedra, and faces with six equivalent NaCd12 cuboctahedra.

36 MATERIALS SCIENCE↗