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DOE OSTI2020

Materials Data on Cd5Te4S by Materials Project

Cd5Te4S is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and one S2- atom to form corner-sharing CdTe3S tetrahedra. All Cd–Te bond lengths are 2.85 Å. The Cd–S bond length is 2.57 Å. In the second Cd2+ site, Cd2+ is bonded to one Te2- and three equivalent S2- atoms to form corner-sharing CdTeS3 tetrahedra. The Cd–Te bond length is 2.87 Å. All Cd–S bond lengths are 2.73 Å. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.84 Å) and one longer (2.86 Å) Cd–Te bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.84 Å) and one longer (2.86 Å) Cd–Te bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. All Cd–Te bond lengths are 2.85 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with three equivalent SCd4 tetrahedra and corners with nine TeCd4 tetrahedra. In the second Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the third Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the fourth Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with three equivalent SCd4 tetrahedra and corners with nine TeCd4 tetrahedra. S2- is bonded to four Cd2+ atoms to form SCd4 tetrahedra that share corners with six TeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30CdSiO32 by Materials Project

Mg30CdSiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CdO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.14 Å) and two longer (2.16 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.15 Å) and two longer (2.16 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.26 Å) and two longer (2.27 Å) Cd–O bond lengths. Si is bonded to six O atoms to form SiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.21 Å) and two longer (2.23 Å) Si–O bond lengths. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to five Mg and one Cd atom to form a mixture of edge and corner-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.04 Å. In the seventh O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of O–Mg bond distances ranging from 2.04–2.17 Å. In the eighth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.17 Å. In the eleventh O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 2.08–2.16 Å. In the twelfth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.16 Å) and two longer (2.17 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(BO2)7 by Materials Project

Cd3(BO2)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cd is bonded to five O atoms to form CdO5 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two equivalent CdO5 trigonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.23–2.31 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent BO4 tetrahedra and corners with four equivalent CdO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent CdO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.58 Å. In the third B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three equivalent B atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCdAu by Materials Project

SmAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.12 Å) and one longer (3.25 Å) Sm–Au bond lengths. There are two shorter (3.30 Å) and four longer (3.46 Å) Sm–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Cd atoms. All Au–Cd bond lengths are 2.86 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cd atoms. All Au–Cd bond lengths are 2.99 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Sm and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14AlCdO16 by Materials Project

Mg14CdAlO16 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CdO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.96–2.37 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CdO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are two shorter (2.16 Å) and four longer (2.17 Å) Mg–O bond lengths. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.16 Å) and four longer (2.36 Å) Cd–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.16 Å) Al–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.17 Å) and one longer (2.37 Å) O–Mg bond lengths. In the second O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both O–Mg bond lengths are 2.17 Å. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to four Mg and two equivalent Cd atoms to form OMg4Cd2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to five Mg and one Al atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the ninth O site, O is bonded to five Mg and one Cd atom to form a mixture of corner and edge-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The O–Mg bond length is 1.96 Å. In the tenth O site, O is bonded to five Mg and one Cd atom to form a mixture of corner and edge-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are one shorter (1.96 Å) and two longer (2.17 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCdPd by Materials Project

SmPdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.07 Å) and one longer (3.14 Å) Sm–Pd bond lengths. There are two shorter (3.29 Å) and four longer (3.39 Å) Sm–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.80 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.93 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCdAu by Materials Project

PrAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.16 Å) and one longer (3.27 Å) Pr–Au bond lengths. There are two shorter (3.37 Å) and four longer (3.51 Å) Pr–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Cd atoms. All Au–Cd bond lengths are 2.88 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Cd atoms. All Au–Cd bond lengths are 3.03 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Pr and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCdCu by Materials Project

SmCuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Cu and six equivalent Cd atoms. There are four shorter (3.04 Å) and one longer (3.16 Å) Sm–Cu bond lengths. There are two shorter (3.26 Å) and four longer (3.39 Å) Sm–Cd bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Cd atoms. All Cu–Cd bond lengths are 2.75 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cd atoms. All Cu–Cd bond lengths are 2.93 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Sm and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSn by Materials Project

Cd(Sn) crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cd is bonded to six equivalent Cd and six equivalent Sn atoms to form CdCd6Sn6 cuboctahedra that share corners with eighteen equivalent CdCd6Sn6 cuboctahedra, edges with six equivalent CdCd6Sn6 cuboctahedra, edges with twelve equivalent SnCd6Sn6 cuboctahedra, faces with eight equivalent CdCd6Sn6 cuboctahedra, and faces with twelve equivalent SnCd6Sn6 cuboctahedra. There are four shorter (3.34 Å) and two longer (3.35 Å) Cd–Cd bond lengths. There are two shorter (3.32 Å) and four longer (3.33 Å) Cd–Sn bond lengths. Sn is bonded to six equivalent Cd and six equivalent Sn atoms to form SnCd6Sn6 cuboctahedra that share corners with eighteen equivalent SnCd6Sn6 cuboctahedra, edges with six equivalent SnCd6Sn6 cuboctahedra, edges with twelve equivalent CdCd6Sn6 cuboctahedra, faces with eight equivalent SnCd6Sn6 cuboctahedra, and faces with twelve equivalent CdCd6Sn6 cuboctahedra. There are four shorter (3.34 Å) and two longer (3.35 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCdCu by Materials Project

DyCuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Cu and six equivalent Cd atoms. There are four shorter (2.99 Å) and one longer (3.10 Å) Dy–Cu bond lengths. There are two shorter (3.19 Å) and four longer (3.34 Å) Dy–Cd bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Cd atoms. All Cu–Cd bond lengths are 2.72 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Cd atoms. All Cu–Cd bond lengths are 2.87 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Dy and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCdCu by Materials Project

PrCuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Cu and six equivalent Cd atoms. There are four shorter (3.08 Å) and one longer (3.16 Å) Pr–Cu bond lengths. There are two shorter (3.31 Å) and four longer (3.42 Å) Pr–Cd bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Cd atoms. All Cu–Cd bond lengths are 2.77 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Cd atoms. All Cu–Cd bond lengths are 2.94 Å. Cd is bonded in a 12-coordinate geometry to six equivalent Pr and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCdPd by Materials Project

CePdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.08 Å) and one longer (3.15 Å) Ce–Pd bond lengths. There are two shorter (3.29 Å) and four longer (3.41 Å) Ce–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.93 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Ce and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCdPd by Materials Project

NdPdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.10 Å) and one longer (3.16 Å) Nd–Pd bond lengths. There are two shorter (3.33 Å) and four longer (3.42 Å) Nd–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.81 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.95 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Nd and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCdAu by Materials Project

ErAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.06 Å) and one longer (3.18 Å) Er–Au bond lengths. There are two shorter (3.21 Å) and four longer (3.38 Å) Er–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Cd atoms. All Au–Cd bond lengths are 2.83 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Cd atoms. All Au–Cd bond lengths are 2.93 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Er and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CdIn by Materials Project

Mg6CdIn is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent In atoms to form distorted MgMg8Cd2In2 cuboctahedra that share corners with four equivalent CdMg12 cuboctahedra, corners with fourteen equivalent MgMg8Cd2In2 cuboctahedra, edges with two equivalent CdMg12 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with twelve MgMg8Cd2In2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, and faces with sixteen MgMg8Cd2In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.18 Å. Both Mg–Cd bond lengths are 3.16 Å. Both Mg–In bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent In atoms to form distorted MgMg8Cd2In2 cuboctahedra that share corners with four equivalent InMg12 cuboctahedra, corners with fourteen MgMg8Cd2In2 cuboctahedra, edges with two equivalent InMg12 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with twelve MgMg8Cd2In2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, and faces with sixteen MgMg8Cd2In2 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.18 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.17 Å. Both Mg–In bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent In atoms to form distorted MgMg8Cd2In2 cuboctahedra that share corners with four equivalent InMg12 cuboctahedra, corners with fourteen MgMg8Cd2In2 cuboctahedra, edges with two equivalent InMg12 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with twelve MgMg8Cd2In2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, and faces with sixteen MgMg8Cd2In2 cuboctahedra. Both Mg–Cd bond lengths are 3.17 Å. Both Mg–In bond lengths are 3.16 Å. Cd is bonded to twelve Mg atoms to form CdMg12 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve equivalent MgMg8Cd2In2 cuboctahedra, edges with eighteen MgMg8Cd2In2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, faces with six equivalent InMg12 cuboctahedra, and faces with twelve MgMg8Cd2In2 cuboctahedra. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with six equivalent InMg12 cuboctahedra, corners with twelve MgMg8Cd2In2 cuboctahedra, edges with eighteen MgMg8Cd2In2 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, faces with six equivalent CdMg12 cuboctahedra, and faces with twelve MgMg8Cd2In2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCdAu by Materials Project

YAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.08 Å) and one longer (3.21 Å) Y–Au bond lengths. There are two shorter (3.24 Å) and four longer (3.42 Å) Y–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Cd atoms. All Au–Cd bond lengths are 2.84 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Cd atoms. All Au–Cd bond lengths are 2.94 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Y and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCdPd by Materials Project

TbPdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.04 Å) and one longer (3.12 Å) Tb–Pd bond lengths. There are two shorter (3.24 Å) and four longer (3.36 Å) Tb–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.78 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.89 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Tb and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14CdC by Materials Project

Mg14CdC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.41 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.25 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, two equivalent Cd, and one C atom. Both Mg–Mg bond lengths are 3.03 Å. There are one shorter (2.96 Å) and one longer (3.41 Å) Mg–Cd bond lengths. The Mg–C bond length is 2.27 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of distorted edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.45 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Cd atom. There are one shorter (3.18 Å) and one longer (3.25 Å) Mg–Mg bond lengths. The Mg–Cd bond length is 2.81 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Cd atom. Both Mg–Mg bond lengths are 3.35 Å. The Mg–Cd bond length is 3.17 Å. In the seventh Mg site, Mg is bonded in a single-bond geometry to five Mg and one C atom. The Mg–C bond length is 2.59 Å. Cd is bonded in a 10-coordinate geometry to ten Mg atoms. C is bonded in a 2-coordinate geometry to four Mg atoms.

36 MATERIALS SCIENCE↗