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Materials Data on ThCd3 by Materials Project

ThCd3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Cd atoms to form a mixture of face and corner-sharing ThCd12 cuboctahedra. There are six shorter (3.27 Å) and six longer (3.43 Å) Th–Cd bond lengths. Cd is bonded in a 4-coordinate geometry to four equivalent Th and six equivalent Cd atoms. There are four shorter (3.13 Å) and two longer (3.23 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCdPb by Materials Project

YbCdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 5-coordinate geometry to six equivalent Cd and five Pb atoms. There are two shorter (3.48 Å) and four longer (3.76 Å) Yb–Cd bond lengths. There are one shorter (3.33 Å) and four longer (3.34 Å) Yb–Pb bond lengths. Cd is bonded in a 4-coordinate geometry to six equivalent Yb and four Pb atoms. There are two shorter (2.98 Å) and two longer (3.09 Å) Cd–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Yb and six equivalent Cd atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4InTe4As by Materials Project

Cd4InAsTe4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and five Te2- atoms to form CdTe5As octahedra that share corners with six CdTe5As octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe5As octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Cd–As bond length is 2.82 Å. There are four shorter (3.04 Å) and one longer (3.23 Å) Cd–Te bond lengths. In the second Cd2+ site, Cd2+ is bonded to six Te2- atoms to form CdTe6 octahedra that share a cornercorner with one InTe2As4 octahedra, corners with five CdTe6 octahedra, and edges with twelve CdTe5As octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cd–Te bond distances ranging from 3.02–3.05 Å. In the third Cd2+ site, Cd2+ is bonded to one As3- and five Te2- atoms to form CdTe5As octahedra that share corners with six CdTe5As octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Cd–As bond length is 2.82 Å. There are four shorter (3.04 Å) and one longer (3.23 Å) Cd–Te bond lengths. In3+ is bonded to four equivalent As3- and two Te2- atoms to form InTe2As4 octahedra that share corners with two equivalent CdTe6 octahedra, corners with four equivalent InTe2As4 octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe5As octahedra. The corner-sharing octahedral tilt angles are 0°. All In–As bond lengths are 3.03 Å. Both In–Te bond lengths are 3.06 Å. As3- is bonded to two Cd2+ and four equivalent In3+ atoms to form AsCd2In4 octahedra that share corners with two equivalent TeCd6 octahedra, corners with four equivalent AsCd2In4 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd5In octahedra. The corner-sharing octahedral tilt angles are 0°. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Cd2+ atoms to form TeCd6 octahedra that share a cornercorner with one AsCd2In4 octahedra, corners with five TeCd6 octahedra, and edges with twelve TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Te2- site, Te2- is bonded to five Cd2+ and one In3+ atom to form TeCd5In octahedra that share corners with six TeCd6 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Te–Cd bond length is 3.05 Å. In the third Te2- site, Te2- is bonded to five Cd2+ and one In3+ atom to form TeCd5In octahedra that share corners with six TeCd6 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd3 by Materials Project

MgCd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Cd atoms to form MgCd12 cuboctahedra that share corners with twelve equivalent MgCd12 cuboctahedra, edges with twenty-four equivalent CdMg4Cd8 cuboctahedra, faces with six equivalent MgCd12 cuboctahedra, and faces with twelve equivalent CdMg4Cd8 cuboctahedra. All Mg–Cd bond lengths are 3.15 Å. Cd is bonded to four equivalent Mg and eight equivalent Cd atoms to form CdMg4Cd8 cuboctahedra that share corners with twelve equivalent CdMg4Cd8 cuboctahedra, edges with eight equivalent MgCd12 cuboctahedra, edges with sixteen equivalent CdMg4Cd8 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with fourteen equivalent CdMg4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with eight equivalent CdMg6Cd6 cuboctahedra, corners with ten equivalent MgMg6Cd6 cuboctahedra, edges with eight equivalent CdMg6Cd6 cuboctahedra, edges with ten equivalent MgMg6Cd6 cuboctahedra, faces with eight equivalent MgMg6Cd6 cuboctahedra, and faces with twelve equivalent CdMg6Cd6 cuboctahedra. There are two shorter (3.18 Å) and four longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.05–3.13 Å. Cd is bonded to six equivalent Mg and six equivalent Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with eight equivalent MgMg6Cd6 cuboctahedra, corners with ten equivalent CdMg6Cd6 cuboctahedra, edges with eight equivalent MgMg6Cd6 cuboctahedra, edges with ten equivalent CdMg6Cd6 cuboctahedra, faces with eight equivalent CdMg6Cd6 cuboctahedra, and faces with twelve equivalent MgMg6Cd6 cuboctahedra. There are two shorter (3.18 Å) and four longer (3.23 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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.

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