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High-capacity, low-temperature, passive NOx and cd adsorbers and methods for making same

Disclosed are passive NOx adsorbers and methods for synthesizing the same. Small-pore zeolitic materials with practical loadings of transition metals atomically dispersed in the micropores are described herein. Also demonstrated are simple and scalable synthesis routes to high loadings of atomically dispersed transition metals in the micropores of a small-pore zeolite.

Khivantsev, Konstantin↗

Materials Data on HoCd6 by Materials Project

HoCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.29–3.66 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.28–3.67 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.27–3.63 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to three Ho and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.93–3.13 Å. In the second Cd site, Cd is bonded to three Ho and nine Cd atoms to form a mixture of face and edge-sharing CdHo3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.83–3.22 Å. In the third Cd site, Cd is bonded in a 10-coordinate geometry to three Ho and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.87–3.11 Å. In the fourth Cd site, Cd is bonded to three Ho and nine Cd atoms to form a mixture of face and edge-sharing CdHo3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.85–3.21 Å. In the fifth Cd site, Cd is bonded to two equivalent Ho and ten Cd atoms to form distorted CdHo2Cd10 cuboctahedra that share corners with two equivalent CdHo2Cd10 cuboctahedra, an edgeedge with one CdHo2Cd10 cuboctahedra, and faces with six CdHo3Cd9 cuboctahedra. There are two shorter (2.89 Å) and two longer (3.36 Å) Cd–Cd bond lengths. In the sixth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Ho and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.82–3.44 Å. In the seventh Cd site, Cd is bonded to two equivalent Ho and ten Cd atoms to form distorted CdHo2Cd10 cuboctahedra that share corners with two equivalent CdHo2Cd10 cuboctahedra, an edgeedge with one CdHo2Cd10 cuboctahedra, and faces with six CdHo3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.34 Å. In the eighth Cd site, Cd is bonded in a 10-coordinate geometry to three Ho and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.06 Å. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to three Ho and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.10 Å. In the tenth Cd site, Cd is bonded in a 8-coordinate geometry to one Ho and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.69–3.07 Å. In the eleventh Cd site, Cd is bonded in a 11-coordinate geometry to three Ho and eight Cd atoms. There are one shorter (2.97 Å) and one longer (3.00 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a 10-coordinate geometry to three Ho and seven Cd atoms. There are one shorter (2.84 Å) and one longer (2.96 Å) Cd–Cd bond lengths. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Ho and nine Cd atoms. The Cd–Cd bond length is 2.96 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Ho and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.04–3.22 Å. In the fifteenth Cd site, Cd is bonded in a distorted q6 geometry to three Ho and six Cd atoms. The Cd–Cd bond length is 2.90 Å. In the sixteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Ho and nine Cd atoms. The Cd–Cd bond length is 3.02 Å. In the seventeenth Cd site, Cd is bonded to three Ho and nine Cd atoms to form a mixture of face and edge-sharing CdHo3Cd9 cuboctahedra. The Cd–Cd bond length is 3.11 Å.

36 MATERIALS SCIENCE↗

Materials Data on CaCd6 by Materials Project

Cd6Ca crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to seventeen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.38–3.80 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.31–3.75 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.28–3.76 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to three Ca and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.16 Å. In the second Cd site, Cd is bonded to three Ca and nine Cd atoms to form a mixture of face and edge-sharing CdCa3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.87–3.31 Å. In the third Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.17 Å. In the fourth Cd site, Cd is bonded to three Ca and nine Cd atoms to form a mixture of face and edge-sharing CdCa3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.88–3.28 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.14 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.20 Å. In the seventh Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. The Cd–Cd bond length is 3.12 Å. In the eighth Cd site, Cd is bonded to three Ca and nine Cd atoms to form a mixture of face and edge-sharing CdCa3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.29 Å. In the ninth Cd site, Cd is bonded in a 8-coordinate geometry to one Ca and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.79–2.91 Å. In the tenth Cd site, Cd is bonded to two equivalent Ca and ten Cd atoms to form distorted CdCa2Cd10 cuboctahedra that share corners with four CdCa2Cd10 cuboctahedra, an edgeedge with one CdCa2Cd10 cuboctahedra, and faces with six CdCa3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.25 Å. In the eleventh Cd site, Cd is bonded to two equivalent Ca and ten Cd atoms to form distorted CdCa2Cd10 cuboctahedra that share corners with four CdCa2Cd10 cuboctahedra, an edgeedge with one CdCa2Cd10 cuboctahedra, and faces with six CdCa3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.41 Å. In the twelfth Cd site, Cd is bonded to two equivalent Ca and ten Cd atoms to form distorted CdCa2Cd10 cuboctahedra that share corners with four CdCa2Cd10 cuboctahedra, an edgeedge with one CdCa2Cd10 cuboctahedra, and faces with six CdCa3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.30 Å. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Ca and nine Cd atoms. All Cd–Cd bond lengths are 2.85 Å. In the fourteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. The Cd–Cd bond length is 3.03 Å. In the fifteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Ca and nine Cd atoms. The Cd–Cd bond length is 3.05 Å. In the sixteenth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ca and nine Cd atoms. All Cd–Cd bond lengths are 3.08 Å. In the seventeenth Cd site, Cd is bonded in a distorted q6 geometry to three Ca and six Cd atoms. The Cd–Cd bond length is 2.98 Å.

36 MATERIALS SCIENCE↗

Materials Data on NdCd6 by Materials Project

NdCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.33–3.68 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.33–3.70 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.33–3.68 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.16 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to three Nd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.10 Å. In the third Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.18 Å. In the fourth Cd site, Cd is bonded to three Nd and nine Cd atoms to form a mixture of face and edge-sharing CdNd3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.19 Å. In the fifth Cd site, Cd is bonded to two equivalent Nd and ten Cd atoms to form distorted CdNd2Cd10 cuboctahedra that share corners with two equivalent CdNd2Cd10 cuboctahedra, an edgeedge with one CdNd2Cd10 cuboctahedra, and faces with six CdNd3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.41 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.18 Å. In the seventh Cd site, Cd is bonded to three Nd and nine Cd atoms to form a mixture of face and edge-sharing CdNd3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.20 Å. In the eighth Cd site, Cd is bonded to three Nd and nine Cd atoms to form a mixture of face and edge-sharing CdNd3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.87–3.20 Å. In the ninth Cd site, Cd is bonded in a 8-coordinate geometry to one Nd and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.74–3.03 Å. In the tenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Nd and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.88–3.45 Å. In the eleventh Cd site, Cd is bonded in a 9-coordinate geometry to two equivalent Nd and seven Cd atoms. All Cd–Cd bond lengths are 3.05 Å. In the twelfth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Nd and nine Cd atoms. The Cd–Cd bond length is 3.01 Å. In the thirteenth Cd site, Cd is bonded to two equivalent Nd and ten Cd atoms to form distorted CdNd2Cd10 cuboctahedra that share corners with two equivalent CdNd2Cd10 cuboctahedra, an edgeedge with one CdNd2Cd10 cuboctahedra, and faces with six CdNd3Cd9 cuboctahedra. In the fourteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. There are one shorter (3.03 Å) and one longer (3.14 Å) Cd–Cd bond lengths. In the fifteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the sixteenth Cd site, Cd is bonded in a 10-coordinate geometry to two equivalent Nd and eight Cd atoms. In the seventeenth Cd site, Cd is bonded in a distorted q6 geometry to three Nd and six Cd atoms. The Cd–Cd bond length is 2.91 Å.

36 MATERIALS SCIENCE↗

Materials Data on SmCd6 by Materials Project

SmCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.30–3.68 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.32–3.65 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.31–3.68 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to three Sm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.13 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to three Sm and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.17 Å. In the third Cd site, Cd is bonded to three Sm and nine Cd atoms to form a mixture of edge and face-sharing CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.83–3.17 Å. In the fourth Cd site, Cd is bonded to two equivalent Sm and ten Cd atoms to form distorted CdSm2Cd10 cuboctahedra that share corners with two equivalent CdSm2Cd10 cuboctahedra, an edgeedge with one CdSm2Cd10 cuboctahedra, and faces with six CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.83–3.46 Å. In the fifth Cd site, Cd is bonded to three Sm and nine Cd atoms to form a mixture of edge and face-sharing CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.19 Å. In the sixth Cd site, Cd is bonded to three Sm and nine Cd atoms to form a mixture of edge and face-sharing CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.86–3.21 Å. In the seventh Cd site, Cd is bonded in a 11-coordinate geometry to three Sm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.40 Å. In the eighth Cd site, Cd is bonded in a 8-coordinate geometry to one Sm and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.76–3.04 Å. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to three Sm and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.11 Å. In the tenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sm and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.88–3.46 Å. In the eleventh Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Sm and seven Cd atoms. There are two shorter (3.10 Å) and one longer (3.14 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sm and nine Cd atoms. The Cd–Cd bond length is 3.03 Å. In the thirteenth Cd site, Cd is bonded to two equivalent Sm and ten Cd atoms to form distorted CdSm2Cd10 cuboctahedra that share corners with two equivalent CdSm2Cd10 cuboctahedra, an edgeedge with one CdSm2Cd10 cuboctahedra, and faces with six CdSm3Cd9 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å. In the fourteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Sm and seven Cd atoms. There are two shorter (2.90 Å) and one longer (3.03 Å) Cd–Cd bond lengths. In the fifteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Sm and seven Cd atoms. In the sixteenth Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Sm and eight Cd atoms. In the seventeenth Cd site, Cd is bonded in a distorted q6 geometry to three Sm and six Cd atoms. The Cd–Cd bond length is 2.91 Å.

36 MATERIALS SCIENCE↗

Materials Data on SrCd6 by Materials Project

SrCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to seventeen Cd atoms. There are a spread of Sr–Cd bond distances ranging from 3.43–3.84 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Sr–Cd bond distances ranging from 3.39–3.81 Å. In the third Sr site, Sr is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are a spread of Sr–Cd bond distances ranging from 3.38–3.83 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to three Sr and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.85–3.26 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to three Sr and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.22 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to three Sr and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.06–3.12 Å. In the fourth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Sr and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.47 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to three Sr and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.18 Å. In the sixth Cd site, Cd is bonded in a 11-coordinate geometry to three Sr and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.04–3.25 Å. In the seventh Cd site, Cd is bonded to two equivalent Sr and ten Cd atoms to form CdSr2Cd10 cuboctahedra that share corners with four CdSr2Cd10 cuboctahedra, an edgeedge with one CdSr2Cd10 cuboctahedra, and faces with six CdSr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.39 Å. In the eighth Cd site, Cd is bonded to three Sr and nine Cd atoms to form a mixture of face and edge-sharing CdSr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.95–3.18 Å. In the ninth Cd site, Cd is bonded in a 8-coordinate geometry to one Sr and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.83–3.11 Å. In the tenth Cd site, Cd is bonded to three Sr and nine Cd atoms to form a mixture of face and edge-sharing CdSr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.96–3.31 Å. In the eleventh Cd site, Cd is bonded to three Sr and nine Cd atoms to form a mixture of face and edge-sharing CdSr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.30 Å. In the twelfth Cd site, Cd is bonded to two equivalent Sr and ten Cd atoms to form distorted CdSr2Cd10 cuboctahedra that share corners with four CdSr2Cd10 cuboctahedra, an edgeedge with one CdSr2Cd10 cuboctahedra, and faces with six CdSr3Cd9 cuboctahedra. There are four shorter (3.22 Å) and two longer (3.33 Å) Cd–Cd bond lengths. In the thirteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Sr and seven Cd atoms. The Cd–Cd bond length is 3.10 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sr and nine Cd atoms. The Cd–Cd bond length is 2.86 Å. In the fifteenth Cd site, Cd is bonded to two equivalent Sr and ten Cd atoms to form distorted CdSr2Cd10 cuboctahedra that share corners with four CdSr2Cd10 cuboctahedra, an edgeedge with one CdSr2Cd10 cuboctahedra, and faces with six CdSr3Cd9 cuboctahedra. In the sixteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sr 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 Sr and seven Cd atoms.

36 MATERIALS SCIENCE↗

Materials Data on YbCd6 by Materials Project

Cd6Yb crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to seventeen Cd atoms. There are a spread of Yb–Cd bond distances ranging from 3.34–3.78 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Yb–Cd bond distances ranging from 3.29–3.71 Å. In the third Yb site, Yb is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are a spread of Yb–Cd bond distances ranging from 3.25–3.74 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted q6 geometry to three Yb and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.08 Å. In the second Cd site, Cd is bonded to three Yb and nine Cd atoms to form a mixture of edge and face-sharing CdYb3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.89–3.27 Å. In the third Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Yb and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.31 Å. In the fourth Cd site, Cd is bonded in a 11-coordinate geometry to three Yb and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.15 Å. In the fifth Cd site, Cd is bonded to three Yb and nine Cd atoms to form a mixture of edge and face-sharing CdYb3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.86–3.12 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.17 Å. In the seventh Cd site, Cd is bonded to three Yb and nine Cd atoms to form a mixture of edge and face-sharing CdYb3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.87–3.26 Å. In the eighth Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.11 Å. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.18 Å. In the tenth Cd site, Cd is bonded in a 8-coordinate geometry to one Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.80–2.89 Å. In the eleventh Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. The Cd–Cd bond length is 3.11 Å. In the twelfth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Yb and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.82–3.26 Å. In the thirteenth Cd site, Cd is bonded to two equivalent Yb and ten Cd atoms to form distorted CdYb2Cd10 cuboctahedra that share corners with four CdYb2Cd10 cuboctahedra, an edgeedge with one CdYb2Cd10 cuboctahedra, and faces with six CdYb3Cd9 cuboctahedra. In the fourteenth Cd site, Cd is bonded to two equivalent Yb and ten Cd atoms to form distorted CdYb2Cd10 cuboctahedra that share corners with four CdYb2Cd10 cuboctahedra, an edgeedge with one CdYb2Cd10 cuboctahedra, and faces with six CdYb3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.42 Å. In the fifteenth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Yb and nine Cd atoms. The Cd–Cd bond length is 3.10 Å. In the sixteenth Cd site, Cd is bonded to two equivalent Yb and ten Cd atoms to form distorted CdYb2Cd10 cuboctahedra that share corners with four CdYb2Cd10 cuboctahedra, an edgeedge with one CdYb2Cd10 cuboctahedra, and faces with six CdYb3Cd9 cuboctahedra. In the seventeenth Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. The Cd–Cd bond length is 3.06 Å.

36 MATERIALS SCIENCE↗

Materials Data on ErCd6 by Materials Project

ErCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.29–3.66 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.28–3.69 Å. In the third Er site, Er is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.28–3.62 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of face and edge-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.22 Å. In the second Cd site, Cd is bonded to two equivalent Er and ten Cd atoms to form distorted CdEr2Cd10 cuboctahedra that share corners with four CdEr2Cd10 cuboctahedra, an edgeedge with one CdEr2Cd10 cuboctahedra, and faces with six CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.44 Å. In the third Cd site, Cd is bonded to two equivalent Er and ten Cd atoms to form CdEr2Cd10 cuboctahedra that share corners with four CdEr2Cd10 cuboctahedra, an edgeedge with one CdEr2Cd10 cuboctahedra, and faces with six CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.33 Å. In the fourth Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of face and edge-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.01–3.24 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Er and nine Cd atoms. All Cd–Cd bond lengths are 3.03 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.86–3.11 Å. In the seventh Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of face and edge-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.22 Å. In the eighth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.08 Å. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.72–3.10 Å. In the tenth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are one shorter (2.94 Å) and one longer (2.98 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a 8-coordinate geometry to one Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.69–3.07 Å. In the twelfth Cd site, Cd is bonded in a distorted q6 geometry to three Er and six Cd atoms. There are one shorter (2.92 Å) and two longer (2.98 Å) Cd–Cd bond lengths. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to three Er and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.05 Å. In the fourteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. In the fifteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Er and nine Cd atoms. There are one shorter (3.01 Å) and two longer (3.37 Å) Cd–Cd bond lengths. In the sixteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Er and nine Cd atoms. The Cd–Cd bond length is 3.01 Å. In the seventeenth Cd site, Cd is bonded to two equivalent Er and ten Cd atoms to form distorted CdEr2Cd10 cuboctahedra that share corners with four CdEr2Cd10 cuboctahedra, an edgeedge with one CdEr2Cd10 cuboctahedra, and faces with six CdEr3Cd9 cuboctahedra.

36 MATERIALS SCIENCE↗

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↗

Materials Data on Cd5Ni by Materials Project

Cd5Ni crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to one Ni and seven Cd atoms. The Ni–Ni bond length is 2.62 Å. There are a spread of Ni–Cd bond distances ranging from 2.56–2.77 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to one Ni and nine Cd atoms. The Ni–Ni bond length is 2.81 Å. There are a spread of Ni–Cd bond distances ranging from 2.62–2.84 Å. In the third Ni site, Ni is bonded in a distorted q6 geometry to two equivalent Ni and eight Cd atoms. There are a spread of Ni–Cd bond distances ranging from 2.81–2.87 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Cd atoms. There are a spread of Ni–Cd bond distances ranging from 2.66–2.80 Å. There are sixteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to five Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.74–3.27 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to eleven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.80–3.39 Å. In the third Cd site, Cd is bonded to twelve Cd atoms to form distorted face-sharing CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.96–3.32 Å. In the fourth Cd site, Cd is bonded to twelve Cd atoms to form distorted face-sharing CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.44 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to eleven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.08–3.33 Å. In the sixth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and four Cd atoms. The Cd–Cd bond length is 2.90 Å. In the seventh Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are one shorter (3.01 Å) and one longer (3.11 Å) Cd–Cd bond lengths. In the eighth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.86–3.19 Å. In the ninth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. In the tenth Cd site, Cd is bonded in a 2-coordinate geometry to two Ni and three Cd atoms. The Cd–Cd bond length is 2.94 Å. In the eleventh Cd site, Cd is bonded in a 9-coordinate geometry to nine Cd atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a distorted single-bond geometry to one Ni and four Cd atoms. In the thirteenth Cd site, Cd is bonded in a 1-coordinate geometry to one Ni and ten Cd atoms. Both Cd–Cd bond lengths are 3.11 Å. In the fourteenth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Ni and three Cd atoms. In the fifteenth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. In the sixteenth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and two Cd atoms.

36 MATERIALS SCIENCE↗

Materials Data on Y11Cd45 by Materials Project

Y11Cd45 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 Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.15–3.40 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.16–3.81 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.27 Å) and twelve longer (3.38 Å) Y–Cd bond lengths. In the fourth Y site, Y is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.26–3.52 Å. In the fifth Y site, Y is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.16–3.67 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Y 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 Y and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.36 Å. In the third Cd site, Cd is bonded to three Y and nine Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdY3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.78–3.17 Å. In the fourth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Y and four Cd atoms. There are two shorter (2.88 Å) and two longer (3.05 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Y and eight Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdY4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.32 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Y and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.29 Å. In the seventh Cd site, Cd is bonded to four Y and eight Cd atoms to form distorted CdY4Cd8 cuboctahedra that share corners with two equivalent CdY3Cd9 cuboctahedra, edges with two equivalent CdY4Cd8 cuboctahedra, and faces with twelve CdY3Cd9 cuboctahedra. 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 Y and eight Cd atoms. There are one shorter (3.03 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 Y and seven Cd atoms. The Cd–Cd bond length is 3.01 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Y and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Y and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Y and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Y and seven Cd atoms. All Cd–Y bond lengths are 3.45 Å. All Cd–Cd bond lengths are 3.07 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Y and seven Cd atoms. There are one shorter (3.14 Å) and three longer (3.25 Å) Cd–Cd bond lengths.

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Materials Data on Nd11Cd45 by Materials Project

Nd11Cd45 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 Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.18–3.46 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.19–3.84 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.32 Å) and twelve longer (3.42 Å) Nd–Cd bond lengths. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.31–3.57 Å. In the fifth Nd site, Nd is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.19–3.71 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Nd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.05–3.15 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Nd and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.42 Å. In the third Cd site, Cd is bonded to three Nd and nine Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdNd3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.85–3.20 Å. In the fourth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Nd and four Cd atoms. There are two shorter (2.91 Å) and two longer (3.10 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Nd and eight Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdNd4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.86–3.38 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Nd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.07–3.31 Å. In the seventh Cd site, Cd is bonded to four Nd and eight Cd atoms to form distorted CdNd4Cd8 cuboctahedra that share corners with two equivalent CdNd3Cd9 cuboctahedra, edges with two equivalent CdNd4Cd8 cuboctahedra, and faces with twelve CdNd3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.27 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Nd and eight Cd atoms. There are one shorter (3.06 Å) and one longer (3.18 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Nd and seven Cd atoms. The Cd–Cd bond length is 3.05 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Nd and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Nd and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Nd and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Nd and seven Cd atoms. All Cd–Nd bond lengths are 3.47 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Nd and seven Cd atoms. The Cd–Nd bond length is 3.32 Å. There are a spread of Cd–Cd bond distances ranging from 3.12–3.31 Å.

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Materials Data on Er11Cd45 by Materials Project

Er11Cd45 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 Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.13–3.39 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.17–3.81 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.25 Å) and twelve longer (3.36 Å) Er–Cd bond lengths. In the fourth Er site, Er is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.25–3.52 Å. In the fifth Er site, Er is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.13–3.66 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Er and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.12 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Er and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.35 Å. In the third Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of distorted edge, corner, and face-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.79–3.16 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Er and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.02 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Er and eight Cd atoms to form a mixture of distorted edge, corner, and face-sharing CdEr4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.32 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Er and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.28 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Er and eight Cd atoms. Both Cd–Cd bond lengths are 3.21 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Er and eight Cd atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Er 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 Er and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Er and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Er and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Er and seven Cd atoms. All Cd–Er bond lengths are 3.45 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Er and seven Cd atoms. The Cd–Er bond length is 3.26 Å. There are a spread of Cd–Cd bond distances ranging from 3.06–3.24 Å.

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Materials Data on Sm11Cd45 by Materials Project

Sm11Cd45 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 Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.18–3.71 Å. In the second Sm site, Sm is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.31–3.56 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.20–3.85 Å. In the fourth Sm site, Sm is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.29 Å) and twelve longer (3.41 Å) Sm–Cd bond lengths. In the fifth Sm site, Sm is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.17–3.44 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to four Sm and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.12–3.26 Å. In the second Cd site, Cd is bonded in a 3-coordinate geometry to three Sm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.32 Å. In the third Cd site, Cd is bonded to three Sm and nine Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.83–3.40 Å. In the fourth Cd site, Cd is bonded in a 11-coordinate geometry to four Sm and seven Cd atoms. There are one shorter (3.07 Å) and six longer (3.27 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Sm and eight Cd atoms. There are one shorter (3.04 Å) and three longer (3.06 Å) Cd–Cd bond lengths. In the sixth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Sm and four equivalent Cd atoms. In the seventh Cd site, Cd is bonded in a 11-coordinate geometry to four Sm and seven Cd atoms. All Cd–Sm bond lengths are 3.48 Å. There are a spread of Cd–Cd bond distances ranging from 3.12–3.26 Å. In the eighth Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Sm and twelve equivalent Cd atoms. In the ninth Cd site, Cd is bonded to four Sm and eight Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdSm4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.85–3.35 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Sm and nine Cd atoms. There are one shorter (3.05 Å) and two longer (3.26 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Sm and four Cd atoms. Both Cd–Cd bond lengths are 2.93 Å. In the twelfth Cd site, Cd is bonded in a 12-coordinate geometry to four Sm and eight Cd atoms. In the thirteenth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Sm and four Cd atoms. All Cd–Cd bond lengths are 3.05 Å. In the fourteenth Cd site, Cd is bonded in a 9-coordinate geometry to five Sm and eight Cd atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ho11Cd45 by Materials Project

Ho11Cd45 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 Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.13–3.39 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.16–3.80 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.25 Å) and twelve longer (3.36 Å) Ho–Cd bond lengths. In the fourth Ho site, Ho is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.25–3.52 Å. In the fifth Ho site, Ho is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.13–3.66 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Ho and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.11 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Ho and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.35 Å. In the third Cd site, Cd is bonded to three Ho and nine Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdHo3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.79–3.16 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Ho and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.02 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Ho and eight Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdHo4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.32 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Ho and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.27 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Ho and eight Cd atoms. Both Cd–Cd bond lengths are 3.21 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Ho and eight Cd atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Ho 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 Ho and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Ho and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Ho and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Ho and seven Cd atoms. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Ho and seven Cd atoms. There are one shorter (3.26 Å) and three longer (3.45 Å) Cd–Ho bond lengths. There are a spread of Cd–Cd bond distances ranging from 3.06–3.24 Å.

36 MATERIALS SCIENCE↗

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.

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