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DOE OSTI2020

Materials Data on AlCdCl4 by Materials Project

CdAlCl4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two CdAlCl4 sheets oriented in the (0, 0, 1) direction. Cd is bonded in a distorted rectangular see-saw-like geometry to three Cl atoms. There are two shorter (2.76 Å) and one longer (2.79 Å) Cd–Cl bond lengths. Al is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.11 Å) and three longer (2.18 Å) Al–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one Al atom. In the second Cl site, Cl is bonded in a water-like geometry to one Cd and one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a water-like geometry to one Cd and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Cd(FeO3)4 by Materials Project

La3Cd(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.86 Å. In the third La site, La is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. Cd is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.45 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one La, two equivalent Fe, and one Cd atom. In the second O site, O is bonded in a 4-coordinate geometry to one La, two equivalent Fe, and one Cd atom. In the third O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two La and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to two La, two Fe, and one Cd atom. In the seventh O site, O is bonded in a 5-coordinate geometry to three La and two Fe atoms. In the eighth O site, O is bonded to two La and two Fe atoms to form distorted edge-sharing OLa2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4(CdSb)5 by Materials Project

Li4(CdSb)5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Sb+2.80- atoms to form LiSb4 tetrahedra that share corners with four CdSb4 tetrahedra, corners with nine LiSb4 tetrahedra, and edges with six CdSb4 tetrahedra. There are three shorter (2.89 Å) and one longer (2.97 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to four Sb+2.80- atoms to form LiSb4 tetrahedra that share corners with four CdSb4 tetrahedra, corners with twelve LiSb4 tetrahedra, and edges with six CdSb4 tetrahedra. There are three shorter (2.88 Å) and one longer (2.93 Å) Li–Sb bond lengths. In the third Li1+ site, Li1+ is bonded to four Sb+2.80- atoms to form LiSb4 tetrahedra that share corners with four CdSb4 tetrahedra, corners with twelve LiSb4 tetrahedra, and edges with six CdSb4 tetrahedra. There are three shorter (2.89 Å) and one longer (2.93 Å) Li–Sb bond lengths. In the fourth Li1+ site, Li1+ is bonded to four Sb+2.80- atoms to form LiSb4 tetrahedra that share corners with four CdSb4 tetrahedra, corners with nine LiSb4 tetrahedra, and edges with six CdSb4 tetrahedra. There are one shorter (2.89 Å) and three longer (2.91 Å) Li–Sb bond lengths. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share corners with four LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with three equivalent LiSb4 tetrahedra. There are one shorter (2.85 Å) and three longer (2.91 Å) Cd–Sb bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share corners with three equivalent LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with six LiSb4 tetrahedra. There are one shorter (2.87 Å) and three longer (2.93 Å) Cd–Sb bond lengths. In the third Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share corners with four LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with six LiSb4 tetrahedra. There are one shorter (2.88 Å) and three longer (2.90 Å) Cd–Sb bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share corners with four LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with six LiSb4 tetrahedra. All Cd–Sb bond lengths are 2.90 Å. In the fifth Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share a cornercorner with one LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with three equivalent LiSb4 tetrahedra. There are three shorter (2.87 Å) and one longer (2.99 Å) Cd–Sb bond lengths. There are five inequivalent Sb+2.80- sites. In the first Sb+2.80- site, Sb+2.80- is bonded in a body-centered cubic geometry to four Li1+ and four Cd2+ atoms. In the second Sb+2.80- site, Sb+2.80- is bonded in a body-centered cubic geometry to four Li1+ and four Cd2+ atoms. In the third Sb+2.80- site, Sb+2.80- is bonded in a body-centered cubic geometry to four Li1+ and four Cd2+ atoms. In the fourth Sb+2.80- site, Sb+2.80- is bonded in a distorted pentagonal planar geometry to one Li1+ and four Cd2+ atoms. In the fifth Sb+2.80- site, Sb+2.80- is bonded in a 7-coordinate geometry to three equivalent Li1+ and four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg30CdO32 by Materials Project

Mg30YCdO32 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 YO6 octahedra, corners with four MgO6 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 2.08–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.19 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 four shorter (2.15 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fourth 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 four shorter (2.14 Å) and two longer (2.18 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 YO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.24 Å. 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. 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 YO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 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 0–7°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 Å. Y is bonded to six O atoms to form YO6 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 (2.15 Å) and four longer (2.25 Å) Y–O bond lengths. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with two equivalent YO6 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 (2.20 Å) and four longer (2.32 Å) Cd–O bond lengths. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third 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 fourth 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 0–3°. Both O–Mg bond lengths are 2.16 Å. In the fifth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.13 Å) and two longer (2.19 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.14 Å) and two longer (2.16 Å) O–Mg bond lengths. In the seventh 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 OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eighth O site, O is bonded to four equivalent Mg, one Y, and one Cd atom to form OYMg4Cd octahedra that share corners with six OYMg4Cd octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg4Cd octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth 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 eleventh 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 0–3°. The O–Mg bond length is 2.19 Å. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of O–Mg bond distances ranging from 2.14–2.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdNO4 by Materials Project

CdNO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.48 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.32 Å. There are four 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 a 3-coordinate geometry to two equivalent Cd and one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Cd and one N atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbHoCd2 by Materials Project

YbHoCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Yb–Cd bond lengths are 3.25 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ho–Cd bond lengths are 3.25 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCd2Hg by Materials Project

LiHgCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiHgCd2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Cd atoms. Both Li–Cd bond lengths are 2.81 Å. Hg is bonded in a linear geometry to two equivalent Cd atoms. Both Hg–Cd bond lengths are 3.01 Å. Cd is bonded in a linear geometry to one Li and one Hg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2CdPd2 by Materials Project

Ho2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.85 Å) and four longer (3.01 Å) Ho–Pd bond lengths. All Ho–Cd bond lengths are 3.40 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ho, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.77 Å. Both Pd–Cd bond lengths are 3.04 Å. Cd is bonded to eight equivalent Ho and four equivalent Pd atoms to form a mixture of face and corner-sharing CdHo8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGdCd2 by Materials Project

CaGdCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ca–Cd bond lengths are 3.30 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Gd–Cd bond lengths are 3.30 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CdIO by Materials Project

CdOI crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd is bonded in a 6-coordinate geometry to three equivalent O and three equivalent I atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.34 Å. There are a spread of Cd–I bond distances ranging from 3.02–3.29 Å. O is bonded to three equivalent Cd and one I atom to form a mixture of corner and edge-sharing OCd3I tetrahedra. The O–I bond length is 2.42 Å. I is bonded in a 4-coordinate geometry to three equivalent Cd and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Cd by Materials Project

Mg149Cd is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, a faceface with one CdMg12 cuboctahedra, and faces with nineteen MgMg11Cd cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. The Mg–Cd bond length is 3.17 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, an edgeedge with one CdMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are eight shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, an edgeedge with one CdMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are six shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one CdMg12 cuboctahedra, corners with seventeen MgMg11Cd cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are seven shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, a faceface with one CdMg12 cuboctahedra, and faces with nineteen MgMg11Cd cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. The Mg–Cd bond length is 3.17 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one CdMg12 cuboctahedra, edges with seventeen MgMg11Cd cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are four shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are seven shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, a faceface with one CdMg12 cuboctahedra, and faces with nineteen MgMg11Cd cuboctahedra. There are one shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one CdMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one CdMg12 cuboctahedra, corners with seventeen MgMg11Cd cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are seven shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. Cd is bonded to twelve Mg atoms to form CdMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCd2Pd by Materials Project

NaPdCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaPdCd2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Cd atoms. Both Na–Cd bond lengths are 3.06 Å. Pd is bonded in a linear geometry to two equivalent Cd atoms. Both Pd–Cd bond lengths are 2.62 Å. Cd is bonded in a linear geometry to one Na and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2AgPd by Materials Project

PdAgCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PdAgCd2 ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to two equivalent Cd atoms. Both Pd–Cd bond lengths are 2.61 Å. Ag is bonded in a linear geometry to two equivalent Cd atoms. Both Ag–Cd bond lengths are 2.70 Å. Cd is bonded in a linear geometry to one Pd and one Ag atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCd2Cu by Materials Project

LiCuCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to six equivalent Cu and eight equivalent Cd atoms. All Li–Cu bond lengths are 3.24 Å. All Li–Cd bond lengths are 2.80 Å. Cu is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Cd atoms. All Cu–Cd bond lengths are 2.80 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Cu atoms.

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 SiO6 octahedra, corners with four MgO6 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 2.05–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four MgO6 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 2.02–2.17 Å. 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 four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. In the fourth 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 four shorter (2.13 Å) and two longer (2.14 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 0–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. 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 0–2°. There are three shorter (2.14 Å) and three 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 0–5°. There are four shorter (2.14 Å) and two longer (2.17 Å) Mg–O bond lengths. 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 2.13–2.18 Å. Cd is bonded to six O atoms to form CdO6 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 (2.25 Å) and four longer (2.28 Å) Cd–O bond lengths. Si is bonded to six O atoms to form SiO6 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 (2.25 Å) Si–O bond lengths. There are ten inequivalent O sites. In the first 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 0–4°. In the second 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 OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third 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 0–2°. In the fourth 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 0–3°. In the fifth 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 OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.15 Å) and two longer (2.18 Å) O–Mg bond lengths. In the sixth 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 1–3°. In the seventh O site, O is bonded to four equivalent Mg, one Cd, and one Si atom to form OMg4CdSi octahedra that share corners with six OMg4CdSi octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4CdSi octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4CdSi octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.11 Å) and two longer (2.16 Å) O–Mg bond lengths. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCd2Pd by Materials Project

SrPdCd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to three equivalent Pd and ten equivalent Cd atoms. There are one shorter (3.06 Å) and two longer (3.23 Å) Sr–Pd bond lengths. There are a spread of Sr–Cd bond distances ranging from 3.47–3.60 Å. Pd is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Cd atoms. There are two shorter (2.86 Å) and four longer (2.89 Å) Pd–Cd bond lengths. Cd is bonded in a 3-coordinate geometry to five equivalent Sr and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeEuCd2 by Materials Project

EuCeCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Eu–Cd bond lengths are 3.36 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ce–Cd bond lengths are 3.36 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np3Cd by Materials Project

Np3Cd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Cd atoms to form NpNp8Cd4 cuboctahedra that share corners with twelve equivalent NpNp8Cd4 cuboctahedra, edges with eight equivalent CdNp12 cuboctahedra, edges with sixteen NpNp8Cd4 cuboctahedra, faces with four equivalent CdNp12 cuboctahedra, and faces with fourteen NpNp8Cd4 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.26 Å) Np–Np bond lengths. All Np–Cd bond lengths are 3.26 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Cd atoms to form distorted NpNp8Cd4 cuboctahedra that share corners with four equivalent NpNp8Cd4 cuboctahedra, corners with eight equivalent CdNp12 cuboctahedra, edges with twenty-four NpNp8Cd4 cuboctahedra, faces with six equivalent CdNp12 cuboctahedra, and faces with twelve NpNp8Cd4 cuboctahedra. All Np–Cd bond lengths are 3.22 Å. Cd is bonded to twelve Np atoms to form CdNp12 cuboctahedra that share corners with four equivalent CdNp12 cuboctahedra, corners with eight equivalent NpNp8Cd4 cuboctahedra, edges with eight equivalent CdNp12 cuboctahedra, edges with sixteen equivalent NpNp8Cd4 cuboctahedra, faces with four equivalent CdNp12 cuboctahedra, and faces with fourteen NpNp8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗

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