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DOE OSTI2020

Materials Data on YbCd2In by Materials Project

YbCd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Cd and six equivalent In atoms. All Yb–Cd bond lengths are 3.16 Å. All Yb–In bond lengths are 3.65 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent In atoms. All Cd–In bond lengths are 3.16 Å. In is bonded in a 8-coordinate geometry to six equivalent Yb and eight equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCdCu4 by Materials Project

TmCu4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent Cd atoms. All Tm–Cu bond lengths are 2.97 Å. All Tm–Cd bond lengths are 3.10 Å. Cu is bonded to three equivalent Tm, six equivalent Cu, and three equivalent Cd atoms to form a mixture of edge, corner, and face-sharing CuTm3Cd3Cu6 cuboctahedra. There are three shorter (2.52 Å) and three longer (2.55 Å) Cu–Cu bond lengths. All Cu–Cd bond lengths are 2.97 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Tm and twelve equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Cd by Materials Project

Sm3Cd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Cd atoms to form distorted SmSm8Cd4 cuboctahedra that share corners with twelve equivalent SmSm8Cd4 cuboctahedra, edges with eight equivalent CdSm12 cuboctahedra, edges with sixteen SmSm8Cd4 cuboctahedra, faces with four equivalent CdSm12 cuboctahedra, and faces with fourteen SmSm8Cd4 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.50 Å) Sm–Sm bond lengths. All Sm–Cd bond lengths are 3.50 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Cd atoms to form distorted SmSm8Cd4 cuboctahedra that share corners with four equivalent SmSm8Cd4 cuboctahedra, corners with eight equivalent CdSm12 cuboctahedra, edges with twenty-four SmSm8Cd4 cuboctahedra, faces with six equivalent CdSm12 cuboctahedra, and faces with twelve SmSm8Cd4 cuboctahedra. All Sm–Cd bond lengths are 3.47 Å. Cd is bonded to twelve Sm atoms to form CdSm12 cuboctahedra that share corners with four equivalent CdSm12 cuboctahedra, corners with eight equivalent SmSm8Cd4 cuboctahedra, edges with eight equivalent CdSm12 cuboctahedra, edges with sixteen equivalent SmSm8Cd4 cuboctahedra, faces with four equivalent CdSm12 cuboctahedra, and faces with fourteen SmSm8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2CdGe2 by Materials Project

Yb2CdGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to four equivalent Cd and six equivalent Ge atoms. All Yb–Cd bond lengths are 3.49 Å. There are two shorter (3.04 Å) and four longer (3.11 Å) Yb–Ge bond lengths. Cd is bonded to eight equivalent Yb and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing CdYb8Ge4 cuboctahedra. All Cd–Ge bond lengths are 2.91 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Yb, two equivalent Cd, and one Ge atom. The Ge–Ge bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYCd2 by Materials Project

LaYCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaYCd2 ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Cd atoms. Both La–Cd bond lengths are 3.18 Å. Y is bonded in a linear geometry to two equivalent Cd atoms. Both Y–Cd bond lengths are 3.16 Å. Cd is bonded in a linear geometry to one La and one Y atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZnCd2 by Materials Project

LiCd2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCd2Zn 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 2.82 Å. Cd is bonded in a linear geometry to one Li and one Zn atom. The Cd–Zn bond length is 2.85 Å. Zn is bonded in a linear geometry to two equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuMgCd2 by Materials Project

MgEuCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Mg–Cd bond lengths are 3.22 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Eu–Cd bond lengths are 3.22 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2CdPd2 by Materials Project

Tm2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.83 Å) and four longer (2.98 Å) Tm–Pd bond lengths. All Tm–Cd bond lengths are 3.38 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Tm, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.80 Å. Both Pd–Cd bond lengths are 3.01 Å. Cd is bonded to eight equivalent Tm and four equivalent Pd atoms to form a mixture of distorted face and corner-sharing CdTm8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCd2In by Materials Project

CaCd2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaCd2In ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Cd atoms. Both Ca–Cd bond lengths are 3.24 Å. Cd is bonded in a linear geometry to one Ca and one In atom. The Cd–In bond length is 2.94 Å. In is bonded in a linear geometry to two equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Te3Se by Materials Project

Cd4Te3Se is Lavarevi\'{c}ite-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form corner-sharing CdTe2Se2 tetrahedra. Both Cd–Te bond lengths are 2.86 Å. Both Cd–Se bond lengths are 2.74 Å. In the second Cd2+ site, Cd2+ is bonded to three Te2- and one Se2- atom to form corner-sharing CdTe3Se tetrahedra. There are two shorter (2.85 Å) and one longer (2.88 Å) Cd–Te bond lengths. The Cd–Se bond length is 2.71 Å. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) Cd–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with four equivalent SeCd4 tetrahedra and corners with eight TeCd4 tetrahedra. In the second Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with two equivalent SeCd4 tetrahedra and corners with ten TeCd4 tetrahedra. Se2- is bonded to four Cd2+ atoms to form SeCd4 tetrahedra that share corners with two equivalent SeCd4 tetrahedra and corners with ten TeCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCdB by Materials Project

YCdB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y is bonded to six equivalent Cd and four equivalent B atoms to form a mixture of distorted face and corner-sharing YCd6B4 tetrahedra. All Y–Cd bond lengths are 3.07 Å. All Y–B bond lengths are 2.66 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Y and four equivalent B atoms. All Cd–B bond lengths are 2.66 Å. B is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30AlCdO32 by Materials Project

Mg30CdAlO32 is Molybdenum Carbide MAX Phase-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 AlO6 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 2.10–2.23 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 1.99–2.19 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 two shorter (2.13 Å) and four 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 (2.12 Å) and two longer (2.15 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 AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 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 1–3°. There are two shorter (2.14 Å) and four longer (2.15 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 AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are four shorter (2.14 Å) and two longer (2.15 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 0–7°. 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 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 (2.30 Å) and two longer (2.43 Å) Cd–O bond lengths. Al is bonded to six O atoms to form AlO6 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 is two shorter (1.86 Å) and four longer (2.06 Å) Al–O bond length. There are fourteen 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 0–3°. There are two shorter (2.14 Å) and one longer (2.23 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 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 OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.15 Å. 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 0–4°. In the fifth 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 OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.15 Å) and two longer (2.17 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 OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.14 Å) and two longer (2.15 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 OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eighth O site, O is bonded to four equivalent Mg, one Cd, and one Al atom to form distorted OMg4AlCd octahedra that share corners with six OMg4AlCd octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlCd octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlCd octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. 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 0–2°. In the twelfth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth 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 2.13 Å. In the fourteenth 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°. There are a spread of O–Mg bond distances ranging from 2.13–2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Cd by Materials Project

Th3Cd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to eight Th and four equivalent Cd atoms to form ThTh8Cd4 cuboctahedra that share corners with twelve equivalent ThTh8Cd4 cuboctahedra, edges with eight equivalent CdTh12 cuboctahedra, edges with sixteen ThTh8Cd4 cuboctahedra, faces with four equivalent CdTh12 cuboctahedra, and faces with fourteen ThTh8Cd4 cuboctahedra. There are four shorter (3.46 Å) and four longer (3.52 Å) Th–Th bond lengths. All Th–Cd bond lengths are 3.52 Å. In the second Th site, Th is bonded to eight equivalent Th and four equivalent Cd atoms to form distorted ThTh8Cd4 cuboctahedra that share corners with four equivalent ThTh8Cd4 cuboctahedra, corners with eight equivalent CdTh12 cuboctahedra, edges with twenty-four ThTh8Cd4 cuboctahedra, faces with six equivalent CdTh12 cuboctahedra, and faces with twelve ThTh8Cd4 cuboctahedra. All Th–Cd bond lengths are 3.46 Å. Cd is bonded to twelve Th atoms to form CdTh12 cuboctahedra that share corners with four equivalent CdTh12 cuboctahedra, corners with eight equivalent ThTh8Cd4 cuboctahedra, edges with eight equivalent CdTh12 cuboctahedra, edges with sixteen equivalent ThTh8Cd4 cuboctahedra, faces with four equivalent CdTh12 cuboctahedra, and faces with fourteen ThTh8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
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↗