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DOE OSTI2020

Materials Data on Nd23Cd4Rh7 by Materials Project

Nd23Rh7Cd4 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 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.87 Å) and two longer (3.62 Å) Nd–Rh bond lengths. The Nd–Cd bond length is 3.38 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.47 Å) and one longer (3.62 Å) Nd–Rh bond lengths. Both Nd–Cd bond lengths are 3.40 Å. In the third Nd site, Nd 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 (2.89 Å) Nd–Rh bond lengths. Both Nd–Cd bond lengths are 3.66 Å. In the fourth Nd site, Nd is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.96 Å) and one longer (3.04 Å) Nd–Rh bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Nd–Rh bond lengths. There are two shorter (3.53 Å) and one longer (3.58 Å) Nd–Cd bond lengths. In the sixth Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Nd–Rh bond lengths are 2.89 Å. There are one shorter (3.65 Å) and one longer (3.66 Å) Nd–Cd bond lengths. In the seventh Nd site, Nd is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Nd–Rh bond lengths are 3.62 Å. The Nd–Cd bond length is 3.36 Å. In the eighth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Nd–Rh bond lengths are 2.92 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Nd–Rh bond lengths are 2.91 Å. All Nd–Cd bond lengths are 3.53 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to eight Nd atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to nine Nd atoms. In the third Rh site, Rh 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 Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.23 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form distorted face-sharing CdNd9Cd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Cd4Ru7 by Materials Project

Pr23Ru7Cd4 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 2-coordinate geometry to four Ru and one Cd atom. There are two shorter (2.92 Å) and two longer (3.64 Å) Pr–Ru bond lengths. The Pr–Cd bond length is 3.41 Å. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Pr–Ru bond lengths are 2.98 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three Ru and three Cd atoms. There are two shorter (2.92 Å) and one longer (2.96 Å) Pr–Ru bond lengths. There are two shorter (3.59 Å) and one longer (3.64 Å) Pr–Cd bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Pr–Ru bond lengths are 2.90 Å. All Pr–Cd bond lengths are 3.59 Å. In the fifth Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two Cd atoms. Both Pr–Ru bond lengths are 2.84 Å. There are one shorter (3.67 Å) and one longer (3.69 Å) Pr–Cd bond lengths. In the sixth Pr site, Pr is bonded in a bent 150 degrees geometry to two Ru and two equivalent Cd atoms. There are one shorter (2.78 Å) and one longer (2.83 Å) Pr–Ru bond lengths. Both Pr–Cd bond lengths are 3.66 Å. In the seventh Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Ru and one Cd atom. Both Pr–Ru bond lengths are 3.58 Å. The Pr–Cd bond length is 3.39 Å. In the eighth Pr site, Pr is bonded in a 3-coordinate geometry to three Ru atoms. There are two shorter (2.93 Å) and one longer (3.01 Å) Pr–Ru bond lengths. In the ninth Pr site, Pr is bonded in a 4-coordinate geometry to two Ru and two equivalent Cd atoms. There are one shorter (3.40 Å) and one longer (3.61 Å) Pr–Ru bond lengths. Both Pr–Cd bond lengths are 3.44 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to nine Pr atoms. In the third Ru site, Ru is bonded in a 6-coordinate geometry to eight Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. There are one shorter (3.13 Å) and two longer (3.19 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form face-sharing CdPr9Cd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th6Cd23 by Materials Project

Th6Cd23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Th and twelve Cd atoms. All Th–Th bond lengths are 3.87 Å. There are a spread of Th–Cd bond distances ranging from 3.36–3.63 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Th and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.33 Å. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Cd–Cd bond lengths are 2.93 Å. In the third Cd site, Cd is bonded to four equivalent Th and eight Cd atoms to form a mixture of face and corner-sharing CdTh4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å. In the fourth Cd site, Cd is bonded in a 4-coordinate geometry to three equivalent Th and ten Cd atoms. All Cd–Cd bond lengths are 3.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to ten Cd atoms to form distorted MgCd10 cuboctahedra that share corners with four equivalent MgCd10 cuboctahedra, corners with fourteen CdMg5Cd7 cuboctahedra, edges with six CdMg5Cd7 cuboctahedra, edges with ten equivalent MgCd10 cuboctahedra, faces with four equivalent MgCd10 cuboctahedra, and faces with fourteen CdMg5Cd7 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.07–3.17 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.06–3.27 Å. In the second Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.10–3.27 Å. In the third Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. The Cd–Cd bond length is 3.20 Å. In the fourth Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.27 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd12Ge17(B4O29)2 by Materials Project

Cd12Ge17B8O58 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.34–2.55 Å. In the second Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.71 Å. In the third Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.62 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.56 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.78 Å) and one longer (1.81 Å) Ge–O bond length. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is one shorter (1.77 Å) and three longer (1.78 Å) Ge–O bond length. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the fifth Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.89–1.93 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Cd and two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Cd and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cd and two Ge atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Cd and two Ge atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Cd and two Ge atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Cd and two Ge atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two Cd, one B, and one Ge atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ge atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Cd, one B, and one Ge atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Cd, one B, and one Ge atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Cd and one B atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ge atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and two Ge atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Cd, one B, and one Ge atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Cd and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th6Cd7 by Materials Project

Th6Cd7 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to seven Th and eight Cd atoms. There are a spread of Th–Th bond distances ranging from 3.27–3.78 Å. There are a spread of Th–Cd bond distances ranging from 3.42–3.58 Å. In the second Th site, Th is bonded in a 10-coordinate geometry to six Th and ten Cd atoms. There are a spread of Th–Th bond distances ranging from 3.56–3.90 Å. There are a spread of Th–Cd bond distances ranging from 3.45–3.70 Å. In the third Th site, Th is bonded in a 7-coordinate geometry to eight Th and six Cd atoms. The Th–Th bond length is 3.11 Å. There are a spread of Th–Cd bond distances ranging from 3.35–3.39 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six Th and six Cd atoms to form CdTh6Cd6 cuboctahedra that share corners with ten CdTh7Cd5 cuboctahedra, edges with two equivalent CdTh6Cd6 cuboctahedra, and faces with sixteen CdTh7Cd5 cuboctahedra. There are four shorter (3.04 Å) and two longer (3.05 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to seven Th and five Cd atoms to form CdTh7Cd5 cuboctahedra that share corners with twelve CdTh6Cd6 cuboctahedra, edges with three equivalent CdTh7Cd5 cuboctahedra, and faces with fourteen CdTh6Cd6 cuboctahedra. There are two shorter (3.03 Å) and two longer (3.04 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to seven Th and five Cd atoms to form CdTh7Cd5 cuboctahedra that share corners with thirteen CdTh6Cd6 cuboctahedra, edges with five equivalent CdTh7Cd5 cuboctahedra, and faces with thirteen CdTh6Cd6 cuboctahedra. There are one shorter (2.95 Å) and one longer (3.09 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with seven MgMg6Cd6 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are three shorter (3.15 Å) and three longer (3.16 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with eight CdMg3Cd9 cuboctahedra, and faces with twelve MgMg9Cd3 cuboctahedra. There are six shorter (3.16 Å) and three longer (3.18 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.14 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven CdMg3Cd9 cuboctahedra, and faces with thirteen MgMg6Cd6 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. All Mg–Cd bond lengths are 3.16 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with seven MgMg6Cd6 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. There are six shorter (3.16 Å) and three longer (3.19 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with eight MgMg6Cd6 cuboctahedra, and faces with twelve CdMg3Cd9 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å. In the third Cd site, Cd is bonded to six Mg and six equivalent Cd atoms to form CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg6Cd6 cuboctahedra, faces with seven CdMg3Cd9 cuboctahedra, and faces with thirteen MgMg6Cd6 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with nine MgMg5Cd7 cuboctahedra, edges with nine CdMg7Cd5 cuboctahedra, faces with eight MgMg6Cd6 cuboctahedra, and faces with twelve CdMg7Cd5 cuboctahedra. There are two shorter (3.14 Å) and four longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.06–3.11 Å. In the second Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with eight CdMg7Cd5 cuboctahedra, edges with ten MgMg6Cd6 cuboctahedra, faces with nine MgMg6Cd6 cuboctahedra, and faces with eleven CdMg7Cd5 cuboctahedra. There are one shorter (3.10 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.07–3.18 Å. In the third Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, edges with eleven CdMg7Cd5 cuboctahedra, faces with nine MgMg6Cd6 cuboctahedra, and faces with eleven CdMg7Cd5 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.16 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with eight MgMg6Cd6 cuboctahedra, edges with ten CdMg6Cd6 cuboctahedra, faces with nine CdMg7Cd5 cuboctahedra, and faces with eleven MgMg6Cd6 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.24 Å. In the second Cd site, Cd is bonded to six Mg and six Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with nine MgMg6Cd6 cuboctahedra, edges with nine CdMg7Cd5 cuboctahedra, faces with eight CdMg7Cd5 cuboctahedra, and faces with twelve MgMg6Cd6 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.24 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with seven CdMg7Cd5 cuboctahedra, edges with eleven MgMg6Cd6 cuboctahedra, faces with nine CdMg7Cd5 cuboctahedra, and faces with eleven MgMg6Cd6 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, edges with eleven CdMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg5Cd7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.11–3.21 Å. In the second Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with six MgMg5Cd7 cuboctahedra, edges with twelve CdMg5Cd7 cuboctahedra, faces with nine CdMg5Cd7 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.09–3.13 Å. In the third Mg site, Mg is bonded to seven Mg and five Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with five MgMg5Cd7 cuboctahedra, edges with thirteen CdMg5Cd7 cuboctahedra, faces with ten MgMg5Cd7 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.13 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to five Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with five CdMg6Cd6 cuboctahedra, edges with thirteen MgMg5Cd7 cuboctahedra, faces with ten MgMg5Cd7 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.15–3.20 Å. In the second Cd site, Cd is bonded to six Mg and six Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with six CdMg5Cd7 cuboctahedra, edges with twelve MgMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg5Cd7 cuboctahedra. There are one shorter (3.12 Å) and two longer (3.20 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with seven CdMg5Cd7 cuboctahedra, edges with eleven MgMg5Cd7 cuboctahedra, faces with nine CdMg5Cd7 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCd7 by Materials Project

ScCd7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded to fourteen Cd atoms to form a mixture of distorted corner and face-sharing ScCd14 cuboctahedra. There are a spread of Sc–Cd bond distances ranging from 3.17–3.78 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sc and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.28 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sc and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.36 Å. In the third Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sc and nine Cd atoms. There are two shorter (2.97 Å) and one longer (3.16 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Sc and ten Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCdAg by Materials Project

YbAgCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to five Ag and seven Cd atoms. There are a spread of Yb–Ag bond distances ranging from 3.26–3.46 Å. There are a spread of Yb–Cd bond distances ranging from 3.29–3.51 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to seven Ag and five Cd atoms. There are a spread of Yb–Ag bond distances ranging from 3.40–3.48 Å. There are a spread of Yb–Cd bond distances ranging from 3.39–3.43 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six Yb, four Ag, and two equivalent Cd atoms to form distorted AgYb6Cd2Ag4 cuboctahedra that share corners with eight AgYb6Cd2Ag4 cuboctahedra, corners with ten CdYb6Cd4Ag2 cuboctahedra, edges with two equivalent AgYb6Cd2Ag4 cuboctahedra, edges with four equivalent CdYb6Cd4Ag2 cuboctahedra, faces with eight CdYb6Cd4Ag2 cuboctahedra, and faces with ten AgYb6Cd2Ag4 cuboctahedra. There are three shorter (2.90 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are one shorter (2.91 Å) and one longer (3.00 Å) Ag–Cd bond lengths. In the second Ag site, Ag is bonded to six Yb, two equivalent Ag, and four Cd atoms to form AgYb6Cd4Ag2 cuboctahedra that share corners with four equivalent AgYb6Cd2Ag4 cuboctahedra, corners with eight CdYb6Cd4Ag2 cuboctahedra, edges with six equivalent AgYb6Cd4Ag2 cuboctahedra, faces with eight AgYb6Cd2Ag4 cuboctahedra, and faces with twelve CdYb6Cd4Ag2 cuboctahedra. There are a spread of Ag–Cd bond distances ranging from 2.87–2.93 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six Yb, two equivalent Ag, and four equivalent Cd atoms to form distorted CdYb6Cd4Ag2 cuboctahedra that share corners with six CdYb6Cd4Ag2 cuboctahedra, corners with twelve AgYb6Cd2Ag4 cuboctahedra, edges with six CdYb6Ag6 cuboctahedra, faces with eight equivalent CdYb6Cd4Ag2 cuboctahedra, and faces with ten AgYb6Cd2Ag4 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.99 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to six Yb, two equivalent Ag, and four Cd atoms to form distorted CdYb6Cd4Ag2 cuboctahedra that share corners with eight CdYb6Cd4Ag2 cuboctahedra, corners with ten AgYb6Cd2Ag4 cuboctahedra, edges with two equivalent CdYb6Cd4Ag2 cuboctahedra, edges with four equivalent AgYb6Cd2Ag4 cuboctahedra, faces with eight AgYb6Cd2Ag4 cuboctahedra, and faces with ten CdYb6Cd4Ag2 cuboctahedra. There are one shorter (2.94 Å) and one longer (3.00 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to six Yb and six Ag atoms to form CdYb6Ag6 cuboctahedra that share corners with four equivalent AgYb6Cd4Ag2 cuboctahedra, corners with fourteen CdYb6Cd4Ag2 cuboctahedra, edges with six CdYb6Ag6 cuboctahedra, faces with four equivalent CdYb6Cd4Ag2 cuboctahedra, and faces with fourteen AgYb6Cd2Ag4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMgCd by Materials Project

CaMgCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four Ca, five Mg, and seven Cd atoms. There are a spread of Ca–Ca bond distances ranging from 3.66–3.78 Å. There are a spread of Ca–Mg bond distances ranging from 3.58–3.61 Å. There are a spread of Ca–Cd bond distances ranging from 3.53–3.57 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, seven Mg, and five Cd atoms. There are a spread of Ca–Mg bond distances ranging from 3.55–3.62 Å. There are a spread of Ca–Cd bond distances ranging from 3.49–3.54 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Ca and six Cd atoms to form distorted MgCa6Cd6 cuboctahedra that share corners with four equivalent CdCa6Mg4Cd2 cuboctahedra, corners with fourteen MgCa6Cd6 cuboctahedra, edges with six MgCa6Cd6 cuboctahedra, faces with four equivalent MgCa6Mg4Cd2 cuboctahedra, and faces with fourteen CdCa6Mg4Cd2 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 2.98–3.06 Å. In the second Mg site, Mg is bonded to six Ca, four Mg, and two equivalent Cd atoms to form distorted MgCa6Mg4Cd2 cuboctahedra that share corners with eight MgCa6Cd6 cuboctahedra, corners with ten CdCa6Mg4Cd2 cuboctahedra, edges with two equivalent MgCa6Mg4Cd2 cuboctahedra, edges with four equivalent CdCa6Mg2Cd4 cuboctahedra, faces with eight CdCa6Mg4Cd2 cuboctahedra, and faces with ten MgCa6Cd6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.06 Å. Both Mg–Cd bond lengths are 3.06 Å. In the third Mg site, Mg is bonded to six Ca, four equivalent Mg, and two equivalent Cd atoms to form distorted MgCa6Mg4Cd2 cuboctahedra that share corners with six MgCa6Cd6 cuboctahedra, corners with twelve CdCa6Mg4Cd2 cuboctahedra, edges with six MgCa6Cd6 cuboctahedra, faces with eight equivalent MgCa6Mg4Cd2 cuboctahedra, and faces with ten CdCa6Mg4Cd2 cuboctahedra. Both Mg–Cd bond lengths are 3.06 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Ca, four Mg, and two equivalent Cd atoms to form distorted CdCa6Mg4Cd2 cuboctahedra that share corners with four equivalent CdCa6Mg2Cd4 cuboctahedra, corners with eight MgCa6Cd6 cuboctahedra, edges with six equivalent CdCa6Mg4Cd2 cuboctahedra, faces with eight CdCa6Mg4Cd2 cuboctahedra, and faces with twelve MgCa6Cd6 cuboctahedra. Both Cd–Cd bond lengths are 3.12 Å. In the second Cd site, Cd is bonded to six Ca, two equivalent Mg, and four Cd atoms to form distorted CdCa6Mg2Cd4 cuboctahedra that share corners with eight CdCa6Mg4Cd2 cuboctahedra, corners with ten MgCa6Mg4Cd2 cuboctahedra, edges with two equivalent CdCa6Mg2Cd4 cuboctahedra, edges with four equivalent MgCa6Mg4Cd2 cuboctahedra, faces with eight MgCa6Cd6 cuboctahedra, and faces with ten CdCa6Mg4Cd2 cuboctahedra. There are one shorter (2.97 Å) and one longer (3.10 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Cd4Bi9 by Materials Project

Ca9Cd4Bi9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to four Cd and five Bi atoms. There are two shorter (3.39 Å) and two longer (3.58 Å) Ca–Cd bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.33–3.48 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Cd and five Bi atoms. Both Ca–Cd bond lengths are 3.35 Å. There are a spread of Ca–Bi bond distances ranging from 3.25–3.40 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Cd and six Bi atoms. Both Ca–Cd bond lengths are 3.60 Å. There are two shorter (3.32 Å) and four longer (3.36 Å) Ca–Bi bond lengths. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to one Cd and six Bi atoms. The Ca–Cd bond length is 3.37 Å. There are a spread of Ca–Bi bond distances ranging from 3.30–3.52 Å. In the fifth Ca site, Ca is bonded to six Bi atoms to form a mixture of distorted corner and edge-sharing CaBi6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ca–Bi bond distances ranging from 3.31–3.64 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to six Ca and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.19 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent Ca and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.05 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Cd atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Cd atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to six Ca and two equivalent Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Cd atoms. In the fifth Bi site, Bi is bonded to six Ca and one Cd atom to form a mixture of distorted corner and edge-sharing BiCa6Cd pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Cd4Bi9 by Materials Project

Sr9Cd4Bi9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to four Cd and five Bi atoms. There are two shorter (3.50 Å) and two longer (3.76 Å) Sr–Cd bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.44–3.55 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Cd and five Bi atoms. Both Sr–Cd bond lengths are 3.47 Å. There are a spread of Sr–Bi bond distances ranging from 3.38–3.54 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to two equivalent Cd and six Bi atoms. Both Sr–Cd bond lengths are 3.79 Å. There are two shorter (3.50 Å) and four longer (3.56 Å) Sr–Bi bond lengths. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to one Cd and six Bi atoms. The Sr–Cd bond length is 3.52 Å. There are a spread of Sr–Bi bond distances ranging from 3.47–3.71 Å. In the fifth Sr site, Sr is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing SrBi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sr–Bi bond distances ranging from 3.45–3.68 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to six Sr and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.97–3.26 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent Sr and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.98–3.13 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five Sr and two equivalent Cd atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to five Sr and two equivalent Cd atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to six Sr and two equivalent Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Sr and two Cd atoms. In the fifth Bi site, Bi is bonded to six Sr and one Cd atom to form a mixture of distorted edge and corner-sharing BiSr6Cd pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Cd atoms to form MgMg6Cd6 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with seven MgMg6Cd6 cuboctahedra, and faces with thirteen CdCd12 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are three shorter (3.19 Å) and three longer (3.21 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six Cd atoms to form MgMg6Cd6 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with seven MgMg6Cd6 cuboctahedra, and faces with thirteen CdCd12 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are three shorter (3.19 Å) and three longer (3.21 Å) Mg–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two MgMg6Cd6 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are six shorter (3.12 Å) and six longer (3.25 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with eighteen CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdCd12 cuboctahedra, faces with six equivalent MgMg6Cd6 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å. In the third Cd site, Cd is bonded to six Mg and six equivalent Cd atoms to form CdMg6Cd6 cuboctahedra that share corners with eighteen CdMg3Cd9 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg6Cd6 cuboctahedra, faces with eight CdMg3Cd9 cuboctahedra, and faces with twelve MgMg6Cd6 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CdO6 by Materials Project

Ti2CdO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.93 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the third Ti site, Ti is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the fourth Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.93 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.66 Å. In the second Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ti, one Cd, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ti, one Cd, and one O atom. The O–O bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Ti and one Cd atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ti and one Cd atom. In the sixth O site, O is bonded to two Ti and two Cd atoms to form corner-sharing OTi2Cd2 tetrahedra. In the seventh O site, O is bonded to two Ti and two Cd atoms to form corner-sharing OTi2Cd2 tetrahedra. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Ti and one Cd atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Cd, and one O atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Ti, one Cd, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with ten CdMg8 cuboctahedra, corners with twelve MgMg4Cd8 cuboctahedra, edges with five CdMg8 cuboctahedra, edges with eleven MgMg6Cd6 cuboctahedra, faces with six equivalent CdMg8Cd4 cuboctahedra, and faces with eight MgMg4Cd8 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.08–3.15 Å. In the second Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with twelve MgMg4Cd8 cuboctahedra, corners with twelve CdMg8 cuboctahedra, edges with three equivalent MgMg4Cd8 cuboctahedra, edges with nine CdMg8Cd4 cuboctahedra, faces with eight CdMg8 cuboctahedra, and faces with twelve MgMg4Cd8 cuboctahedra. There are two shorter (3.12 Å) and two longer (3.26 Å) Mg–Mg bond lengths. There are four shorter (3.08 Å) and two longer (3.11 Å) Mg–Cd bond lengths. In the third Mg site, Mg is bonded to four Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with sixteen CdMg8Cd4 cuboctahedra, edges with eight equivalent MgMg4Cd8 cuboctahedra, edges with eight CdMg8Cd4 cuboctahedra, faces with two equivalent CdMg8Cd4 cuboctahedra, and faces with twelve MgMg4Cd8 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.15 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg atoms to form distorted CdMg8 cuboctahedra that share corners with eight CdMg8 cuboctahedra, corners with eighteen MgMg4Cd8 cuboctahedra, edges with six MgMg4Cd8 cuboctahedra, edges with ten CdMg8 cuboctahedra, faces with two equivalent MgMg6Cd6 cuboctahedra, and faces with six CdMg8Cd4 cuboctahedra. In the second Cd site, Cd is bonded to six Mg and two equivalent Cd atoms to form distorted CdMg6Cd2 cuboctahedra that share corners with twelve CdMg6Cd2 cuboctahedra, corners with fourteen MgMg4Cd8 cuboctahedra, edges with seven CdMg8 cuboctahedra, edges with nine MgMg4Cd8 cuboctahedra, faces with two equivalent MgMg6Cd6 cuboctahedra, and faces with six CdMg8Cd4 cuboctahedra. Both Cd–Cd bond lengths are 3.16 Å. In the third Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with eighteen CdMg8Cd4 cuboctahedra, edges with five CdMg8 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, faces with eight CdMg8 cuboctahedra, and faces with twelve MgMg4Cd8 cuboctahedra. Both Cd–Cd bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(PO5)4 by Materials Project

Cd5(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.38 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Cd–O bond distances ranging from 2.28–2.41 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with five PO4 tetrahedra, and edges with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Cd–O bond distances ranging from 2.26–2.36 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with seven CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Cd and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one P atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Cd atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Cd and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Cd and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one P atom.

36 MATERIALS SCIENCE↗