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DOE OSTI2020

Materials Data on DyCd2 by Materials Project

DyCd2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded to two equivalent Dy and twelve equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing DyDy2Cd12 cuboctahedra. Both Dy–Dy bond lengths are 3.45 Å. All Dy–Cd bond lengths are 3.35 Å. Cd is bonded in a 11-coordinate geometry to six equivalent Dy and five equivalent Cd atoms. There are three shorter (2.87 Å) and two longer (3.45 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCd3 by Materials Project

DyCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.20–3.62 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Dy and eight equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.34 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Dy and seven Cd atoms. There are one shorter (3.09 Å) and two longer (3.21 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCd by Materials Project

DyCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Dy–Cd bond lengths are 3.25 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy11Cd45 by Materials Project

Dy11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.14–3.40 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.17–3.81 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.27 Å) and twelve longer (3.37 Å) Dy–Cd bond lengths. In the fourth Dy site, Dy is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.26–3.53 Å. In the fifth Dy site, Dy is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.15–3.67 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Dy and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.12 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Dy and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.36 Å. In the third Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.79–3.17 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Dy and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.04 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Dy and eight Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdDy4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.32 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Dy and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.29 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Dy and eight Cd atoms. Both Cd–Cd bond lengths are 3.22 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Dy and eight Cd atoms. There are one shorter (3.02 Å) and one longer (3.14 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Dy and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Dy and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a 11-coordinate geometry to four Dy and seven Cd atoms. There are one shorter (3.27 Å) and three longer (3.46 Å) Cd–Dy bond lengths. There are a spread of Cd–Cd bond distances ranging from 3.07–3.25 Å. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Dy and four Cd atoms. In the thirteenth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Dy and four equivalent Cd atoms. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Dy and seven Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCd6 by Materials Project

DyCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.29–3.65 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.28–3.66 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.27–3.61 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.74–3.11 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.14 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to three Dy and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.91–3.04 Å. In the fourth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Dy and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.06–3.49 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.93–3.14 Å. In the sixth Cd site, Cd is bonded in a 11-coordinate geometry to three Dy and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.07 Å. In the seventh Cd site, Cd is bonded to two equivalent Dy and ten Cd atoms to form distorted CdDy2Cd10 cuboctahedra that share corners with two equivalent CdDy2Cd10 cuboctahedra, an edgeedge with one CdDy2Cd10 cuboctahedra, and faces with six CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.36 Å. In the eighth Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of edge and face-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.15 Å. In the ninth Cd site, Cd is bonded in a 8-coordinate geometry to one Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.72–3.00 Å. In the tenth Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of edge and face-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.22 Å. In the eleventh Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of edge and face-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.85–3.20 Å. In the twelfth Cd site, Cd is bonded to two equivalent Dy and ten Cd atoms to form distorted CdDy2Cd10 cuboctahedra that share corners with two equivalent CdDy2Cd10 cuboctahedra, an edgeedge with one CdDy2Cd10 cuboctahedra, and faces with six CdDy3Cd9 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.39 Å) Cd–Cd bond lengths. In the thirteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. The Cd–Cd bond length is 3.07 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Dy and nine Cd atoms. The Cd–Cd bond length is 2.96 Å. In the fifteenth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Dy and ten Cd atoms. In the sixteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Dy and nine Cd atoms. The Cd–Cd bond length is 3.02 Å. In the seventeenth Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms.

36 MATERIALS SCIENCE↗