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DOE OSTI2020

Materials Data on EuCdPd by Materials Project

EuPdCd crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 5-coordinate geometry to five equivalent Pd atoms. There are a spread of Eu–Pd bond distances ranging from 3.15–3.20 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Eu and four equivalent Cd atoms. There are three shorter (2.86 Å) and one longer (2.91 Å) Pd–Cd bond lengths. Cd is bonded in a 4-coordinate geometry to four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCdPt by Materials Project

EuPtCd crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Eu–Pt bond distances ranging from 3.15–3.17 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Eu and four equivalent Cd atoms. There are a spread of Pt–Cd bond distances ranging from 2.84–2.88 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on Cd(NO5)2 by Materials Project

Cd(NO3)2(O2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen hydrogen peroxide molecules and eight Cd(NO3)2 clusters. In each Cd(NO3)2 cluster, Cd is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.30 Å) Cd–O bond lengths. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in an L-shaped geometry to one Cd and one N atom. In the third O site, O is bonded in an L-shaped geometry to one Cd and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on Cd3NO8 by Materials Project

Cd3NO8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cd3NO8 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.47 Å. In the second Cd site, Cd is bonded to six O atoms to form a mixture of distorted corner and edge-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cd–O bond distances ranging from 2.21–2.40 Å. In the third Cd site, Cd is bonded to six O atoms to form a mixture of corner and edge-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cd–O bond distances ranging from 2.21–2.39 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cd and one N atom. In the second O site, O is bonded to five Cd atoms to form edge-sharing OCd5 square pyramids. In the third O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCdAu by Materials Project

EuAuCd crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Eu–Au bond distances ranging from 3.21–3.25 Å. Au is bonded in a 9-coordinate geometry to five equivalent Eu and four equivalent Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.92–3.01 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCd3 by Materials Project

CaCd3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Cd atoms to form a mixture of face and corner-sharing CaCd12 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.38 Å) Ca–Cd bond lengths. Cd is bonded in a 4-coordinate geometry to four equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCdAu by Materials Project

SrAuCd crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are two shorter (3.28 Å) and three longer (3.33 Å) Sr–Au bond lengths. Au is bonded in a 9-coordinate geometry to five equivalent Sr and four equivalent Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.93–3.07 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCdPt by Materials Project

CaPtCd crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Ca–Pt bond distances ranging from 3.07–3.12 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Cd atoms. There are a spread of Pt–Cd bond distances ranging from 2.78–2.87 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Data-Driven Mapping of the Cesium Cadmium Bromide Phase Space Utilizing a Soft-Chemistry Approach

Soft-chemistry techniques provide a versatile approach to synthesizing inorganic materials under mild conditions, enabling access to compositions and structures that are challenging to achieve through traditional thermodynamically driven solid-state methods. However, these solution-based routes often result in phase competition, requiring precise control over reaction conditions to achieve selective product formation. While one-variable-at-a-time (OVAT) approaches have traditionally been used for phase selection, data-driven strategies are emerging as more efficient methods for navigating complex synthetic spaces. Ternary metal halides, such as cesium cadmium bromides (Cs–Cd–Br), are of growing interest due to their potential in wide and ultrawide band gap applications. Unlike the well-studied cesium lead halide phases, the compositional diversity and solution-based synthesis of ternary Cs–Cd–Br phases remain largely unexplored. This study systematically investigates the synthetic phase space of the Cs–Cd–Br system by constructing a data-driven phase map. Using a common set of precursors and a standardized experimental procedure, we successfully synthesize all four known Cs–Cd–Br phases—CsCdBr 3 , Cs 2 CdBr 4 , Cs 3 CdBr 5 , and Cs 7 Cd 3 Br 13 —each exhibiting distinct structures, morphologies, and optical properties. Our findings highlight the potential of soft-chemistry methods for expanding the library of ternary metal halides and provide key insights into the thermodynamic and kinetic factors governing phase formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on CaCdAu by Materials Project

CaAuCd crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.14–3.19 Å. Au is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.87–2.97 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca20(CdGa3)3 by Materials Project

Ca20(CdGa3)3 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to one Cd and four Ga atoms to form distorted CaCdGa4 trigonal bipyramids that share corners with twelve CaCdGa4 trigonal bipyramids, edges with seven CaCdGa4 trigonal bipyramids, and a faceface with one CaCd2Ga3 trigonal bipyramid. The Ca–Cd bond length is 3.45 Å. There are a spread of Ca–Ga bond distances ranging from 3.15–3.31 Å. In the second Ca site, Ca is bonded to two Cd and three equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing CaCd2Ga3 trigonal bipyramids. Both Ca–Cd bond lengths are 3.41 Å. There are a spread of Ca–Ga bond distances ranging from 3.14–3.23 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to two Cd and four equivalent Ga atoms. There are one shorter (3.63 Å) and one longer (3.74 Å) Ca–Cd bond lengths. All Ca–Ga bond lengths are 3.25 Å. In the fourth Ca site, Ca is bonded in a 4-coordinate geometry to one Cd and five Ga atoms. The Ca–Cd bond length is 3.73 Å. There are four shorter (3.27 Å) and one longer (3.64 Å) Ca–Ga bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Cd site, Cd is bonded in a distorted q6 geometry to ten Ca atoms. In the third Cd site, Cd is bonded in a 10-coordinate geometry to ten Ca atoms. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Ca and one Ga atom. The Ga–Ga bond length is 2.61 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCdPb by Materials Project

CaCdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to six equivalent Cd and five Pb atoms. There are two shorter (3.50 Å) and four longer (3.77 Å) Ca–Cd bond lengths. There are one shorter (3.34 Å) and four longer (3.36 Å) Ca–Pb bond lengths. Cd is bonded in a 4-coordinate geometry to six equivalent Ca and four Pb atoms. There are two shorter (3.00 Å) and two longer (3.11 Å) Cd–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Ca and six equivalent Cd atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCdPb by Materials Project

YbCdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 5-coordinate geometry to six equivalent Cd and five Pb atoms. There are two shorter (3.48 Å) and four longer (3.76 Å) Yb–Cd bond lengths. There are one shorter (3.33 Å) and four longer (3.34 Å) Yb–Pb bond lengths. Cd is bonded in a 4-coordinate geometry to six equivalent Yb and four Pb atoms. There are two shorter (2.98 Å) and two longer (3.09 Å) Cd–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Yb and six equivalent Cd atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗