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DOE OSTI2020

Materials Data on La23Cd4Rh7 by Materials Project

La23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both La–Rh bond lengths are 2.91 Å. There are one shorter (3.70 Å) and one longer (3.76 Å) La–Cd bond lengths. In the second La site, La is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.97 Å) and one longer (3.08 Å) La–Rh bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.70 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.94 Å) and one longer (2.99 Å) La–Rh bond lengths. There are two shorter (3.62 Å) and one longer (3.65 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both La–Rh bond lengths are 3.67 Å. The La–Cd bond length is 3.45 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 2.98 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.91 Å) and two longer (3.66 Å) La–Rh bond lengths. The La–Cd bond length is 3.46 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.52 Å) and one longer (3.65 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.46 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All La–Rh bond lengths are 2.93 Å. All La–Cd bond lengths are 3.65 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight La atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted face and corner-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Cd3Au5 by Materials Project

Ca4Au5Cd3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to six Au and two equivalent Cd atoms. There are a spread of Ca–Au bond distances ranging from 3.12–3.42 Å. Both Ca–Cd bond lengths are 3.42 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to six Au and two equivalent Cd atoms. There are a spread of Ca–Au bond distances ranging from 3.09–3.60 Å. Both Ca–Cd bond lengths are 3.42 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to seven Au and one Cd atom. There are a spread of Ca–Au bond distances ranging from 3.10–3.38 Å. The Ca–Cd bond length is 3.36 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Au and one Cd atom. There are a spread of Ca–Au bond distances ranging from 3.11–3.30 Å. The Ca–Cd bond length is 3.72 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to five Ca, one Au, and three Cd atoms. The Au–Au bond length is 2.87 Å. There are two shorter (2.85 Å) and one longer (2.97 Å) Au–Cd bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to five Ca, one Au, and three Cd atoms. The Au–Au bond length is 3.00 Å. There are one shorter (2.86 Å) and two longer (2.87 Å) Au–Cd bond lengths. In the third Au site, Au is bonded in a 9-coordinate geometry to five Ca and four Cd atoms. There are three shorter (2.87 Å) and one longer (2.96 Å) Au–Cd bond lengths. In the fourth Au site, Au is bonded in a 7-coordinate geometry to five Ca, two equivalent Au, and two Cd atoms. Both Au–Au bond lengths are 2.89 Å. There are one shorter (2.84 Å) and one longer (2.95 Å) Au–Cd bond lengths. In the fifth Au site, Au is bonded to six Ca, four Au, and two equivalent Cd atoms to form distorted face-sharing AuCa6Cd2Au4 cuboctahedra. Both Au–Cd bond lengths are 3.22 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to four Au atoms. In the second Cd site, Cd is bonded in a 12-coordinate geometry to six Ca and six Au atoms. In the third Cd site, Cd is bonded in a 4-coordinate geometry to four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Cd atoms to form distorted MgCd8 cuboctahedra that share corners with ten MgCd8 cuboctahedra, corners with sixteen CdMg3Cd9 cuboctahedra, edges with three equivalent MgCd8 cuboctahedra, edges with eight CdMg3Cd9 cuboctahedra, faces with three MgCd8 cuboctahedra, and faces with nine CdMg3Cd9 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.02–3.17 Å. In the second Mg site, Mg is bonded to eight Cd atoms to form distorted MgCd8 cuboctahedra that share corners with ten MgCd8 cuboctahedra, corners with fourteen CdMg3Cd9 cuboctahedra, edges with three equivalent MgCd8 cuboctahedra, edges with ten CdMg3Cd9 cuboctahedra, faces with three MgCd8 cuboctahedra, and faces with seven CdMg3Cd9 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.05–3.20 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to three Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six MgCd8 cuboctahedra, corners with twenty CdMg3Cd9 cuboctahedra, edges with five MgCd8 cuboctahedra, edges with six CdMg5Cd7 cuboctahedra, faces with six MgCd8 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.06–3.30 Å. In the second Cd site, Cd is bonded to five Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six MgCd8 cuboctahedra, corners with twenty CdMg3Cd9 cuboctahedra, edges with eight MgCd8 cuboctahedra, edges with eight CdMg3Cd9 cuboctahedra, faces with two equivalent MgCd8 cuboctahedra, and faces with twelve CdMg3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.09–3.30 Å. In the third Cd site, Cd is bonded to four Mg and six Cd atoms to form distorted CdMg4Cd6 cuboctahedra that share corners with six MgCd8 cuboctahedra, corners with twenty-two CdMg3Cd9 cuboctahedra, edges with five MgCd8 cuboctahedra, edges with six CdMg3Cd9 cuboctahedra, faces with two MgCd8 cuboctahedra, and faces with eleven CdMg3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.14 Å. In the fourth Cd site, Cd is bonded to four Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with eight CdMg4Cd6 cuboctahedra, corners with twelve MgCd8 cuboctahedra, edges with ten CdMg3Cd9 cuboctahedra, faces with six MgCd8 cuboctahedra, and faces with fourteen CdMg3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd23Cd4Ni7 by Materials Project

Nd23Ni7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two Cd atoms. Both Nd–Ni bond lengths are 2.87 Å. There are one shorter (3.62 Å) and one longer (3.66 Å) Nd–Cd bond lengths. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ni atoms. There are two shorter (2.93 Å) and one longer (3.00 Å) Nd–Ni bond lengths. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Ni and two equivalent Cd atoms. There are one shorter (2.86 Å) and one longer (2.88 Å) Nd–Ni bond lengths. Both Nd–Cd bond lengths are 3.62 Å. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are two shorter (2.88 Å) and one longer (2.89 Å) Nd–Ni bond lengths. There are two shorter (3.54 Å) and one longer (3.58 Å) Nd–Cd bond lengths. In the fifth Nd site, Nd is bonded in a 1-coordinate geometry to two equivalent Ni and one Cd atom. Both Nd–Ni bond lengths are 3.62 Å. The Nd–Cd bond length is 3.38 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All Nd–Ni bond lengths are 2.90 Å. In the seventh Nd site, Nd is bonded in a 2-coordinate geometry to four Ni and one Cd atom. There are two shorter (2.81 Å) and two longer (3.60 Å) Nd–Ni bond lengths. The Nd–Cd bond length is 3.40 Å. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two Ni and two equivalent Cd atoms. There are one shorter (3.46 Å) and one longer (3.61 Å) Nd–Ni bond lengths. Both Nd–Cd bond lengths are 3.39 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Nd–Ni bond lengths are 2.86 Å. All Nd–Cd bond lengths are 3.58 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å. In the second Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted corner and face-sharing CdNd9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm23Cd4Ir7 by Materials Project

Sm23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both Sm–Ir bond lengths are 2.86 Å. Both Sm–Cd bond lengths are 3.62 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (2.92 Å) and one longer (2.95 Å) Sm–Ir bond lengths. In the third Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.82 Å) and one longer (2.86 Å) Sm–Ir bond lengths. Both Sm–Cd bond lengths are 3.60 Å. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) Sm–Ir bond lengths. There are two shorter (3.52 Å) and one longer (3.56 Å) Sm–Cd bond lengths. In the fifth Sm site, Sm is bonded in a 1-coordinate geometry to two equivalent Ir and one Cd atom. Both Sm–Ir bond lengths are 3.58 Å. The Sm–Cd bond length is 3.32 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Sm–Ir bond lengths are 2.89 Å. In the seventh Sm site, Sm is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.85 Å) and two longer (3.55 Å) Sm–Ir bond lengths. The Sm–Cd bond length is 3.36 Å. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.43 Å) and one longer (3.57 Å) Sm–Ir bond lengths. Both Sm–Cd bond lengths are 3.38 Å. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Sm–Ir bond lengths are 2.87 Å. All Sm–Cd bond lengths are 3.52 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Sm atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Sm and three equivalent Cd atoms to form face-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å. In the second Cd site, Cd is bonded to nine Sm and three Cd atoms to form a mixture of distorted face and corner-sharing CdSm9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Cd4Pt7 by Materials Project

Pr23Pt7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two Cd atoms. Both Pr–Pt bond lengths are 2.96 Å. There are one shorter (3.67 Å) and one longer (3.70 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (3.00 Å) and one longer (3.09 Å) Pr–Pt bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Pt and two equivalent Cd atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Pr–Pt bond lengths. Both Pr–Cd bond lengths are 3.66 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Pt and three Cd atoms. There are one shorter (2.96 Å) and two longer (2.98 Å) Pr–Pt bond lengths. There are two shorter (3.55 Å) and one longer (3.60 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 1-coordinate geometry to two equivalent Pt and one Cd atom. Both Pr–Pt bond lengths are 3.72 Å. The Pr–Cd bond length is 3.44 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All Pr–Pt bond lengths are 2.98 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Pt and one Cd atom. There are two shorter (2.91 Å) and two longer (3.64 Å) Pr–Pt bond lengths. The Pr–Cd bond length is 3.44 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Pt and two equivalent Cd atoms. There are one shorter (3.54 Å) and one longer (3.70 Å) Pr–Pt bond lengths. Both Pr–Cd bond lengths are 3.46 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Pr–Pt bond lengths are 2.97 Å. All Pr–Cd bond lengths are 3.60 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to nine Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form distorted face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.24 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Cd32Cu by Materials Project

Ca6CuCd32 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to sixteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.37–3.82 Å. Cu is bonded in a cuboctahedral geometry to twelve equivalent Cd atoms. All Cu–Cd bond lengths are 2.90 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to four equivalent Ca and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.05 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Ca and six Cd atoms. There are three shorter (3.02 Å) and three longer (3.03 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to two equivalent Ca and ten Cd atoms to form distorted face-sharing CdCa2Cd10 cuboctahedra. All Cd–Cd bond lengths are 3.34 Å. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Ca, one Cu, and eight Cd atoms. There are one shorter (2.91 Å) and four longer (3.09 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm23Cd4Rh7 by Materials Project

Sm23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Sm–Rh bond lengths are 2.86 Å. Both Sm–Cd bond lengths are 3.62 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.92 Å) and one longer (3.00 Å) Sm–Rh bond lengths. In the third Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.83 Å) and one longer (2.86 Å) Sm–Rh bond lengths. Both Sm–Cd bond lengths are 3.60 Å. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) Sm–Rh bond lengths. There are two shorter (3.49 Å) and one longer (3.52 Å) Sm–Cd bond lengths. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Sm–Rh bond lengths are 3.58 Å. The Sm–Cd bond length is 3.32 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Sm–Rh bond lengths are 2.89 Å. In the seventh Sm site, Sm is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.84 Å) and two longer (3.56 Å) Sm–Rh bond lengths. The Sm–Cd bond length is 3.35 Å. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.45 Å) and one longer (3.57 Å) Sm–Rh bond lengths. Both Sm–Cd bond lengths are 3.36 Å. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Sm–Rh bond lengths are 2.87 Å. All Sm–Cd bond lengths are 3.48 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Sm atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Sm and three equivalent Cd atoms to form face-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å. In the second Cd site, Cd is bonded to nine Sm and three Cd atoms to form a mixture of distorted face and corner-sharing CdSm9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCd4(GeO3)5 by Materials Project

NaCd4(GeO3)5 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.86 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.44 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.46 Å. In the third Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.38 Å. In the fourth Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.77 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.83 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Ge atoms. In the second O site, O is bonded to three Cd and one Ge atom to form a mixture of distorted corner and edge-sharing OCd3Ge tetrahedra. In the third O site, O is bonded to three Cd and one Ge atom to form a mixture of distorted corner and edge-sharing OCd3Ge tetrahedra. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two Ge atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to three Cd and one Ge atom. In the sixth O site, O is bonded to three Cd and one Ge atom to form a mixture of distorted corner and edge-sharing OCd3Ge tetrahedra. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Cd, and two Ge atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one Ge atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and two Ge atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Ge atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Cd, and one Ge atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cd and one Ge atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cd and one Ge atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Cd4Rh7 by Materials Project

Pr23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Pr–Rh bond lengths are 2.90 Å. There are one shorter (3.67 Å) and one longer (3.70 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.96 Å) and one longer (3.05 Å) Pr–Rh bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.87 Å) and one longer (2.91 Å) Pr–Rh bond lengths. Both Pr–Cd bond lengths are 3.65 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.93 Å) and one longer (2.96 Å) Pr–Rh bond lengths. There are two shorter (3.56 Å) and one longer (3.59 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Pr–Rh bond lengths are 3.65 Å. The Pr–Cd bond length is 3.40 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Pr–Rh bond lengths are 2.94 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.89 Å) and two longer (3.63 Å) Pr–Rh bond lengths. The Pr–Cd bond length is 3.41 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.50 Å) and one longer (3.62 Å) Pr–Rh bond lengths. Both Pr–Cd bond lengths are 3.43 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Pr–Rh bond lengths are 2.92 Å. All Pr–Cd bond lengths are 3.57 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form distorted face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.20 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Cd4Ni7 by Materials Project

Pr23Ni7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two Cd atoms. Both Pr–Ni bond lengths are 2.86 Å. There are one shorter (3.60 Å) and one longer (3.64 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Ni atoms. There are two shorter (2.93 Å) and one longer (2.99 Å) Pr–Ni bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Ni and two equivalent Cd atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Pr–Ni bond lengths. Both Pr–Cd bond lengths are 3.61 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are two shorter (2.87 Å) and one longer (2.88 Å) Pr–Ni bond lengths. There are two shorter (3.52 Å) and one longer (3.56 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 1-coordinate geometry to two equivalent Ni and one Cd atom. Both Pr–Ni bond lengths are 3.61 Å. The Pr–Cd bond length is 3.37 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All Pr–Ni bond lengths are 2.89 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Ni and one Cd atom. There are two shorter (2.80 Å) and two longer (3.60 Å) Pr–Ni bond lengths. The Pr–Cd bond length is 3.38 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Ni and two equivalent Cd atoms. There are one shorter (3.43 Å) and one longer (3.60 Å) Pr–Ni bond lengths. Both Pr–Cd bond lengths are 3.38 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Pr–Ni bond lengths are 2.86 Å. All Pr–Cd bond lengths are 3.55 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd23Cd4Ru7 by Materials Project

Nd23Ru7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two Cd atoms. Both Nd–Ru bond lengths are 2.84 Å. There are one shorter (3.66 Å) and one longer (3.68 Å) Nd–Cd bond lengths. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ru atoms. There are two shorter (2.91 Å) and one longer (2.99 Å) Nd–Ru bond lengths. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Ru and two equivalent Cd atoms. There are one shorter (2.79 Å) and one longer (2.84 Å) Nd–Ru bond lengths. Both Nd–Cd bond lengths are 3.64 Å. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Ru and three Cd atoms. There are two shorter (2.93 Å) and one longer (2.94 Å) Nd–Ru bond lengths. There are two shorter (3.58 Å) and one longer (3.63 Å) Nd–Cd bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to two equivalent Ru and one Cd atom. Both Nd–Ru bond lengths are 3.59 Å. The Nd–Cd bond length is 3.35 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Nd–Ru bond lengths are 2.98 Å. In the seventh Nd site, Nd is bonded in a 2-coordinate geometry to four Ru and one Cd atom. There are two shorter (2.93 Å) and two longer (3.60 Å) Nd–Ru bond lengths. The Nd–Cd bond length is 3.38 Å. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two Ru and two equivalent Cd atoms. There are one shorter (3.41 Å) and one longer (3.60 Å) Nd–Ru bond lengths. Both Nd–Cd bond lengths are 3.43 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Nd–Ru bond lengths are 2.90 Å. All Nd–Cd bond lengths are 3.60 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ru site, Ru is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å. In the second Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Ni7 by Materials Project

La23Ni7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two Cd atoms. Both La–Ni bond lengths are 2.90 Å. There are one shorter (3.67 Å) and one longer (3.72 Å) La–Cd bond lengths. In the second La site, La is bonded in a distorted T-shaped geometry to three Ni atoms. There are two shorter (2.98 Å) and one longer (3.04 Å) La–Ni bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Ni and two equivalent Cd atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) La–Ni bond lengths. Both La–Cd bond lengths are 3.68 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are two shorter (2.93 Å) and one longer (2.94 Å) La–Ni bond lengths. There are two shorter (3.60 Å) and one longer (3.65 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 1-coordinate geometry to two equivalent Ni and one Cd atom. Both La–Ni bond lengths are 3.67 Å. The La–Cd bond length is 3.47 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All La–Ni bond lengths are 2.96 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Ni and one Cd atom. There are two shorter (2.87 Å) and two longer (3.65 Å) La–Ni bond lengths. The La–Cd bond length is 3.47 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Ni and two equivalent Cd atoms. There are one shorter (3.51 Å) and one longer (3.65 Å) La–Ni bond lengths. Both La–Cd bond lengths are 3.45 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All La–Ni bond lengths are 2.91 Å. All La–Cd bond lengths are 3.63 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight La atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.19 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted face and corner-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La15Cd2Rh5 by Materials Project

La15Rh5Cd2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a distorted water-like geometry to two equivalent Rh atoms. Both La–Rh bond lengths are 2.92 Å. In the second La site, La is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.95 Å) and one longer (2.99 Å) La–Rh bond lengths. There are two shorter (3.59 Å) and one longer (3.64 Å) La–Cd bond lengths. In the third La site, La is bonded in a distorted water-like geometry to four Rh and one Cd atom. There are two shorter (2.89 Å) and two longer (3.70 Å) La–Rh bond lengths. The La–Cd bond length is 3.46 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both La–Rh bond lengths are 3.65 Å. The La–Cd bond length is 3.49 Å. In the fifth La site, La is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.42 Å) and one longer (3.67 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.49 Å. In the sixth La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both La–Rh bond lengths are 2.91 Å. There are one shorter (3.73 Å) and one longer (3.79 Å) La–Cd bond lengths. In the seventh La site, La is bonded in a 3-coordinate geometry to three Rh atoms. There are two shorter (3.02 Å) and one longer (3.07 Å) La–Rh bond lengths. In the eighth La site, La is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.85 Å) and one longer (2.92 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.73 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three Rh atoms. There are two shorter (2.95 Å) and one longer (3.22 Å) La–Rh bond lengths. In the tenth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 3.00 Å. In the eleventh La site, La is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All La–Rh bond lengths are 2.94 Å. All La–Cd bond lengths are 3.59 Å. In the twelfth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 2.99 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six La atoms. In the second Rh site, Rh is bonded in a 9-coordinate geometry to nine La atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to eight La atoms. In the fourth Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd23Cd4Ir7 by Materials Project

Nd23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both Nd–Ir bond lengths are 2.89 Å. There are one shorter (3.65 Å) and one longer (3.67 Å) Nd–Cd bond lengths. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (2.96 Å) and one longer (3.00 Å) Nd–Ir bond lengths. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.85 Å) and one longer (2.89 Å) Nd–Ir bond lengths. Both Nd–Cd bond lengths are 3.64 Å. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.92 Å) and one longer (2.94 Å) Nd–Ir bond lengths. There are two shorter (3.56 Å) and one longer (3.59 Å) Nd–Cd bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both Nd–Ir bond lengths are 3.62 Å. The Nd–Cd bond length is 3.36 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Nd–Ir bond lengths are 2.93 Å. In the seventh Nd site, Nd is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.89 Å) and two longer (3.61 Å) Nd–Ir bond lengths. The Nd–Cd bond length is 3.40 Å. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.46 Å) and one longer (3.60 Å) Nd–Ir bond lengths. Both Nd–Cd bond lengths are 3.43 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Nd–Ir bond lengths are 2.91 Å. All Nd–Cd bond lengths are 3.57 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å. In the second Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Ir7 by Materials Project

La23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both La–Ir bond lengths are 2.92 Å. There are one shorter (3.72 Å) and one longer (3.77 Å) La–Cd bond lengths. In the second La site, La is bonded in a 3-coordinate geometry to three Ir atoms. There are two shorter (2.99 Å) and one longer (3.07 Å) La–Ir bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) La–Ir bond lengths. Both La–Cd bond lengths are 3.72 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.95 Å) and one longer (2.99 Å) La–Ir bond lengths. There are two shorter (3.64 Å) and one longer (3.67 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both La–Ir bond lengths are 3.67 Å. The La–Cd bond length is 3.45 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All La–Ir bond lengths are 2.99 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.93 Å) and two longer (3.68 Å) La–Ir bond lengths. The La–Cd bond length is 3.48 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.51 Å) and one longer (3.65 Å) La–Ir bond lengths. Both La–Cd bond lengths are 3.48 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All La–Ir bond lengths are 2.94 Å. All La–Cd bond lengths are 3.67 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight La atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCd4(GeO3)5 by Materials Project

LiCd4(GeO3)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.46 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.42 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.41 Å. In the third Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.38 Å. In the fourth Cd site, Cd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.59 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–65°. There is two shorter (1.75 Å) and two longer (1.80 Å) Ge–O bond length. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li and two Ge atoms. In the second O site, O is bonded to three Cd and one Ge atom to form a mixture of distorted corner and edge-sharing OCd3Ge tetrahedra. In the third O site, O is bonded to three Cd and one Ge atom to form distorted OCd3Ge tetrahedra that share corners with three OCd3Ge tetrahedra, corners with two equivalent OLiCd2Ge trigonal pyramids, and edges with two OCd3Ge tetrahedra. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Ge atoms. In the fifth O site, O is bonded to three Cd and one Ge atom to form distorted OCd3Ge tetrahedra that share corners with two OCd3Ge tetrahedra, a cornercorner with one OLiCd2Ge trigonal pyramid, edges with two OCd3Ge tetrahedra, and an edgeedge with one OLiCd2Ge trigonal pyramid. In the sixth O site, O is bonded to three Cd and one Ge atom to form distorted OCd3Ge tetrahedra that share corners with two OCd3Ge tetrahedra, a cornercorner with one OLiCd2Ge trigonal pyramid, and edges with two OCd3Ge tetrahedra. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Ge atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Cd and two Ge atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one Ge atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Cd, and one Ge atom. In the twelfth O site, O is bonded to one Li, two Cd, and one Ge atom to form a mixture of distorted corner and edge-sharing OLiCd2Ge trigonal pyramids. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to two Cd and one Ge atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cd and one Ge atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Cd, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Pt7 by Materials Project

La23Pt7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two Pt and two equivalent Cd atoms. There are one shorter (2.96 Å) and one longer (3.00 Å) La–Pt bond lengths. Both La–Cd bond lengths are 3.70 Å. In the second La site, La is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All La–Pt bond lengths are 3.02 Å. In the third La site, La is bonded in a 3-coordinate geometry to two equivalent Pt and one Cd atom. Both La–Pt bond lengths are 3.71 Å. The La–Cd bond length is 3.52 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to four Pt and one Cd atom. There are two shorter (2.94 Å) and two longer (3.71 Å) La–Pt bond lengths. The La–Cd bond length is 3.50 Å. In the fifth La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two Cd atoms. Both La–Pt bond lengths are 2.97 Å. There are one shorter (3.72 Å) and one longer (3.76 Å) La–Cd bond lengths. In the sixth La site, La is bonded in a 4-coordinate geometry to two Pt and two equivalent Cd atoms. There are one shorter (3.55 Å) and one longer (3.72 Å) La–Pt bond lengths. Both La–Cd bond lengths are 3.50 Å. In the seventh La site, La is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (3.04 Å) and one longer (3.16 Å) La–Pt bond lengths. In the eighth La site, La is bonded in a 3-coordinate geometry to three Pt and three Cd atoms. All La–Pt bond lengths are 2.99 Å. There are two shorter (3.60 Å) and one longer (3.65 Å) La–Cd bond lengths. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All La–Pt bond lengths are 3.00 Å. All La–Cd bond lengths are 3.59 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine La atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to nine La atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to eight La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. There are one shorter (3.27 Å) and two longer (3.29 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form distorted face-sharing CdLa9Cd3 cuboctahedra.

36 MATERIALS SCIENCE↗