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DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to five equivalent Mg and seven equivalent Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with four equivalent CdMg7Cd5 cuboctahedra, corners with fourteen equivalent MgMg5Cd7 cuboctahedra, edges with eight equivalent MgMg5Cd7 cuboctahedra, edges with ten equivalent CdMg7Cd5 cuboctahedra, faces with eight equivalent MgMg5Cd7 cuboctahedra, and faces with twelve equivalent CdMg7Cd5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. There are a spread of Mg–Cd bond distances ranging from 3.08–3.13 Å. Cd is bonded to seven equivalent Mg and five equivalent Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with four equivalent MgMg5Cd7 cuboctahedra, corners with fourteen equivalent CdMg7Cd5 cuboctahedra, edges with eight equivalent CdMg7Cd5 cuboctahedra, edges with ten equivalent MgMg5Cd7 cuboctahedra, faces with eight equivalent CdMg7Cd5 cuboctahedra, and faces with twelve equivalent MgMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.15–3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdAg by Materials Project

AgCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ag is bonded to six equivalent Ag and six equivalent Cd atoms to form distorted AgCd6Ag6 cuboctahedra that share corners with eighteen equivalent AgCd6Ag6 cuboctahedra, edges with six equivalent AgCd6Ag6 cuboctahedra, edges with twelve equivalent CdCd6Ag6 cuboctahedra, faces with eight equivalent AgCd6Ag6 cuboctahedra, and faces with twelve equivalent CdCd6Ag6 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.12 Å) Ag–Ag bond lengths. There are four shorter (2.98 Å) and two longer (3.01 Å) Ag–Cd bond lengths. Cd is bonded to six equivalent Ag and six equivalent Cd atoms to form distorted CdCd6Ag6 cuboctahedra that share corners with eighteen equivalent CdCd6Ag6 cuboctahedra, edges with six equivalent CdCd6Ag6 cuboctahedra, edges with twelve equivalent AgCd6Ag6 cuboctahedra, faces with eight equivalent CdCd6Ag6 cuboctahedra, and faces with twelve equivalent AgCd6Ag6 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.12 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Ga by Materials Project

Cd3Ga is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cd is bonded to eight equivalent Cd and four equivalent Ga atoms to form CdCd8Ga4 cuboctahedra that share corners with four equivalent GaCd12 cuboctahedra, corners with fourteen equivalent CdCd8Ga4 cuboctahedra, edges with six equivalent GaCd12 cuboctahedra, edges with twelve equivalent CdCd8Ga4 cuboctahedra, faces with four equivalent GaCd12 cuboctahedra, and faces with sixteen equivalent CdCd8Ga4 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.14–3.22 Å. There are two shorter (3.12 Å) and two longer (3.19 Å) Cd–Ga bond lengths. Ga is bonded to twelve equivalent Cd atoms to form GaCd12 cuboctahedra that share corners with six equivalent GaCd12 cuboctahedra, corners with twelve equivalent CdCd8Ga4 cuboctahedra, edges with eighteen equivalent CdCd8Ga4 cuboctahedra, faces with eight equivalent GaCd12 cuboctahedra, and faces with twelve equivalent CdCd8Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Pd by Materials Project

PdCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded to twelve equivalent Cd atoms to form PdCd12 cuboctahedra that share corners with six equivalent PdCd12 cuboctahedra, corners with twelve equivalent CdCd8Pd4 cuboctahedra, edges with eighteen equivalent CdCd8Pd4 cuboctahedra, faces with eight equivalent PdCd12 cuboctahedra, and faces with twelve equivalent CdCd8Pd4 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.01 Å) Pd–Cd bond lengths. Cd is bonded to four equivalent Pd and eight equivalent Cd atoms to form distorted CdCd8Pd4 cuboctahedra that share corners with four equivalent PdCd12 cuboctahedra, corners with fourteen equivalent CdCd8Pd4 cuboctahedra, edges with six equivalent PdCd12 cuboctahedra, edges with twelve equivalent CdCd8Pd4 cuboctahedra, faces with four equivalent PdCd12 cuboctahedra, and faces with sixteen equivalent CdCd8Pd4 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2(ClO2)6 by Materials Project

MgCd2(O2Cl3)2(O2)4 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of thirty-two hydrogen peroxide molecules and four MgCd2(O2Cl3)2 sheets oriented in the (0, 0, 1) direction. In each MgCd2(O2Cl3)2 sheet, Mg is bonded in a tetrahedral geometry to four O atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Mg–O bond lengths. Cd is bonded in a 4-coordinate geometry to one O and three Cl atoms. The Cd–O bond length is 2.28 Å. There are a spread of Cd–Cl bond distances ranging from 2.48–2.59 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.65 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Cd, and one Cl atom. The O–Cl bond length is 1.71 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Cd atoms. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cd6P7NO24 by Materials Project

(Cd6P7O24)2N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of two ammonia molecules and one Cd6P7O24 framework. In the Cd6P7O24 framework, there are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.35 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- 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 2.26–2.49 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.41 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.52 Å. In the fifth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.36 Å. In the sixth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.41 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cd3PI3 by Materials Project

Cd3PI3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two equivalent P3- and two I1- atoms to form corner-sharing CdP2I2 tetrahedra. Both Cd–P bond lengths are 2.52 Å. Both Cd–I bond lengths are 3.05 Å. In the second Cd2+ site, Cd2+ is bonded to one P3- and three I1- atoms to form corner-sharing CdPI3 tetrahedra. The Cd–P bond length is 2.51 Å. There are one shorter (2.86 Å) and two longer (2.95 Å) Cd–I bond lengths. In the third Cd2+ site, Cd2+ is bonded to one P3- and three I1- atoms to form corner-sharing CdPI3 tetrahedra. The Cd–P bond length is 2.51 Å. There are one shorter (2.86 Å) and two longer (2.96 Å) Cd–I bond lengths. P3- is bonded to four Cd2+ atoms to form corner-sharing PCd4 tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Cd2+ atoms. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCdAu5 by Materials Project

EuAu5Cd crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Eu3+ is bonded to twelve Au1- atoms to form a mixture of distorted edge and face-sharing EuAu12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.42 Å) Eu–Au bond lengths. There are six inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 11-coordinate geometry to three equivalent Eu3+, six Au1-, and two equivalent Cd2+ atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.01 Å. Both Au–Cd bond lengths are 2.99 Å. In the second Au1- site, Au1- is bonded in a 11-coordinate geometry to three equivalent Eu3+, six Au1-, and two equivalent Cd2+ atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.01 Å. Both Au–Cd bond lengths are 2.99 Å. In the third Au1- site, Au1- is bonded in a 11-coordinate geometry to three equivalent Eu3+, six Au1-, and two equivalent Cd2+ atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Au–Au bond lengths. Both Au–Cd bond lengths are 2.99 Å. In the fourth Au1- site, Au1- is bonded in a linear geometry to eight Au1- and two equivalent Cd2+ atoms. Both Au–Au bond lengths are 2.99 Å. Both Au–Cd bond lengths are 2.78 Å. In the fifth Au1- site, Au1- is bonded in a 11-coordinate geometry to three equivalent Eu3+, six Au1-, and two equivalent Cd2+ atoms. Both Au–Au bond lengths are 2.84 Å. Both Au–Cd bond lengths are 2.99 Å. In the sixth Au1- site, Au1- is bonded in a 11-coordinate geometry to three equivalent Eu3+, six Au1-, and two equivalent Cd2+ atoms. Both Au–Cd bond lengths are 2.99 Å. Cd2+ is bonded in a distorted q6 geometry to ten Au1- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cd3Os by Materials Project

OsCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Os is bonded to twelve equivalent Cd atoms to form OsCd12 cuboctahedra that share corners with six equivalent OsCd12 cuboctahedra, corners with twelve equivalent CdCd8Os4 cuboctahedra, edges with eighteen equivalent CdCd8Os4 cuboctahedra, faces with eight equivalent OsCd12 cuboctahedra, and faces with twelve equivalent CdCd8Os4 cuboctahedra. There are six shorter (2.95 Å) and six longer (2.99 Å) Os–Cd bond lengths. Cd is bonded to four equivalent Os and eight equivalent Cd atoms to form distorted CdCd8Os4 cuboctahedra that share corners with four equivalent OsCd12 cuboctahedra, corners with fourteen equivalent CdCd8Os4 cuboctahedra, edges with six equivalent OsCd12 cuboctahedra, edges with twelve equivalent CdCd8Os4 cuboctahedra, faces with four equivalent OsCd12 cuboctahedra, and faces with sixteen equivalent CdCd8Os4 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.89–3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PaCd by Materials Project

PaCd is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pa is bonded to six equivalent Pa and six equivalent Cd atoms to form PaPa6Cd6 cuboctahedra that share corners with eighteen equivalent PaPa6Cd6 cuboctahedra, edges with six equivalent PaPa6Cd6 cuboctahedra, edges with twelve equivalent CdPa6Cd6 cuboctahedra, faces with eight equivalent PaPa6Cd6 cuboctahedra, and faces with twelve equivalent CdPa6Cd6 cuboctahedra. All Pa–Pa bond lengths are 3.12 Å. All Pa–Cd bond lengths are 3.40 Å. Cd is bonded to six equivalent Pa and six equivalent Cd atoms to form CdPa6Cd6 cuboctahedra that share corners with eighteen equivalent CdPa6Cd6 cuboctahedra, edges with six equivalent CdPa6Cd6 cuboctahedra, edges with twelve equivalent PaPa6Cd6 cuboctahedra, faces with eight equivalent CdPa6Cd6 cuboctahedra, and faces with twelve equivalent PaPa6Cd6 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with nine equivalent MgMg7Cd5 cuboctahedra, corners with nine equivalent CdMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Cd2 cuboctahedra, edges with fourteen equivalent MgMg7Cd5 cuboctahedra, faces with seven equivalent CdMg10Cd2 cuboctahedra, and faces with thirteen equivalent MgMg7Cd5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. There are four shorter (3.12 Å) and one longer (3.17 Å) Mg–Cd bond lengths. Cd is bonded to ten equivalent Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with eighteen equivalent MgMg7Cd5 cuboctahedra, edges with eight equivalent MgMg7Cd5 cuboctahedra, edges with ten equivalent CdMg10Cd2 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen equivalent MgMg7Cd5 cuboctahedra. Both Cd–Cd bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCd2 by Materials Project

NdCd2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded to two equivalent Nd and six equivalent Cd atoms to form distorted NdNd2Cd6 hexagonal bipyramids that share corners with two equivalent NdNd2Cd6 hexagonal bipyramids, corners with six equivalent CdNd3Cd5 hexagonal bipyramids, edges with six equivalent NdNd2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdNd3Cd5 hexagonal bipyramids. Both Nd–Nd bond lengths are 3.42 Å. There are four shorter (3.19 Å) and two longer (3.20 Å) Nd–Cd bond lengths. Cd is bonded to three equivalent Nd and five equivalent Cd atoms to form distorted CdNd3Cd5 hexagonal bipyramids that share corners with three equivalent NdNd2Cd6 hexagonal bipyramids, corners with five equivalent CdNd3Cd5 hexagonal bipyramids, edges with nine equivalent NdNd2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdNd3Cd5 hexagonal bipyramids. There are a spread of Cd–Cd bond distances ranging from 3.20–3.42 Å.

36 MATERIALS SCIENCE↗
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Materials Data on ErCd2 by Materials Project

ErCd2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded to two equivalent Er and six equivalent Cd atoms to form a mixture of distorted edge and corner-sharing ErEr2Cd6 hexagonal bipyramids. Both Er–Er bond lengths are 3.28 Å. There are two shorter (3.24 Å) and four longer (3.26 Å) Er–Cd bond lengths. Cd is bonded in a 3-coordinate geometry to three equivalent Er and five equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.25–3.39 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Cd4HgSe5 by Materials Project

HgCd4Se5 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six CdSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six CdSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. There are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent HgSe4 tetrahedra and corners with nine CdSe4 tetrahedra. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four equivalent Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent HgSe4 tetrahedra and corners with nine CdSe4 tetrahedra. There are three shorter (2.69 Å) and one longer (2.70 Å) Cd–Se bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six HgSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. All Cd–Se bond lengths are 2.69 Å. In the fifth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. In the sixth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Hg2+ and one Cd2+ atom to form corner-sharing SeCdHg3 tetrahedra. In the second Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the third Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the fourth Se2- site, Se2- is bonded to three equivalent Hg2+ and one Cd2+ atom to form corner-sharing SeCdHg3 tetrahedra. In the fifth Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the sixth Se2- site, Se2- is bonded to one Hg2+ and three equivalent Cd2+ atoms to form corner-sharing SeCd3Hg tetrahedra. In the seventh Se2- site, Se2- is bonded to one Hg2+ and three equivalent Cd2+ atoms to form corner-sharing SeCd3Hg tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Cd3Pt by Materials Project

PtCd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt is bonded to twelve equivalent Cd atoms to form PtCd12 cuboctahedra that share corners with six equivalent PtCd12 cuboctahedra, corners with twelve equivalent CdCd8Pt4 cuboctahedra, edges with eighteen equivalent CdCd8Pt4 cuboctahedra, faces with eight equivalent PtCd12 cuboctahedra, and faces with twelve equivalent CdCd8Pt4 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.00 Å) Pt–Cd bond lengths. Cd is bonded to four equivalent Pt and eight equivalent Cd atoms to form distorted CdCd8Pt4 cuboctahedra that share corners with four equivalent PtCd12 cuboctahedra, corners with fourteen equivalent CdCd8Pt4 cuboctahedra, edges with six equivalent PtCd12 cuboctahedra, edges with twelve equivalent CdCd8Pt4 cuboctahedra, faces with four equivalent PtCd12 cuboctahedra, and faces with sixteen equivalent CdCd8Pt4 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.92–3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first 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 MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg3Cd9 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.23 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, a faceface with one CdMg3Cd9 cuboctahedra, and faces with nineteen MgMg9Cd3 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, a faceface with one CdMg3Cd9 cuboctahedra, and faces with nineteen MgMg9Cd3 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.23 Å) Mg–Mg bond lengths. Cd is bonded to three equivalent Mg and nine equivalent Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve equivalent CdMg3Cd9 cuboctahedra, faces with eight MgMg9Cd3 cuboctahedra, and faces with twelve equivalent CdMg3Cd9 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.25 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Ir by Materials Project

IrCd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir is bonded to twelve equivalent Cd atoms to form IrCd12 cuboctahedra that share corners with twelve equivalent IrCd12 cuboctahedra, edges with twenty-four equivalent CdCd8Ir4 cuboctahedra, faces with six equivalent IrCd12 cuboctahedra, and faces with twelve equivalent CdCd8Ir4 cuboctahedra. All Ir–Cd bond lengths are 2.98 Å. Cd is bonded to four equivalent Ir and eight equivalent Cd atoms to form distorted CdCd8Ir4 cuboctahedra that share corners with twelve equivalent CdCd8Ir4 cuboctahedra, edges with eight equivalent IrCd12 cuboctahedra, edges with sixteen equivalent CdCd8Ir4 cuboctahedra, faces with four equivalent IrCd12 cuboctahedra, and faces with fourteen equivalent CdCd8Ir4 cuboctahedra. All Cd–Cd bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg14CdO16 by Materials Project

Mg14YCdO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.99–2.25 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.31 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.19–2.24 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.07–2.30 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.14–2.24 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.28 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent CdO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–O bond distances ranging from 2.16–2.28 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent CdO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cd–O bond distances ranging from 2.20–2.38 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.16 Å) and two longer (2.20 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifth O site, O is bonded to four Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four Mg and two equivalent Cd atoms to form OMg4Cd2 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Cd2 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four Mg, one Y, and one Cd atom to form OYMg4Cd octahedra that share corners with six OYMg4Cd octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg4Cd octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗