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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaCdAu by Materials Project

CaAuCd crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.14–3.19 Å. Au is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.87–2.97 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCdAu2 by Materials Project

CaAu2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ca–Au bond lengths are 3.05 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Cd atoms. All Au–Cd bond lengths are 3.05 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Cd3Au5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11(Cd9Au2)2 by Materials Project

Ca11(Au2Cd9)2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to three Au and four Cd atoms. There are one shorter (3.11 Å) and two longer (3.25 Å) Ca–Au bond lengths. There are two shorter (3.25 Å) and two longer (3.75 Å) Ca–Cd bond lengths. In the second Ca site, Ca is bonded in a 5-coordinate geometry to three Au and four Cd atoms. There are two shorter (3.13 Å) and one longer (3.25 Å) Ca–Au bond lengths. There are two shorter (3.32 Å) and two longer (3.76 Å) Ca–Cd bond lengths. In the third Ca site, Ca is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.45–3.61 Å. In the fourth Ca site, Ca is bonded in a distorted single-bond geometry to one Au and four Cd atoms. The Ca–Au bond length is 3.02 Å. There are two shorter (3.50 Å) and two longer (3.59 Å) Ca–Cd bond lengths. In the fifth Ca site, Ca is bonded in a distorted single-bond geometry to one Au and four Cd atoms. The Ca–Au bond length is 3.03 Å. There are two shorter (3.50 Å) and two longer (3.60 Å) Ca–Cd bond lengths. In the sixth Ca site, Ca is bonded in a 4-coordinate geometry to two Au and three Cd atoms. There are one shorter (3.15 Å) and one longer (3.21 Å) Ca–Au bond lengths. There are two shorter (3.26 Å) and one longer (3.63 Å) Ca–Cd bond lengths. In the seventh Ca site, Ca is bonded in a 2-coordinate geometry to three Au and eight Cd atoms. There are two shorter (3.16 Å) and one longer (3.31 Å) Ca–Au bond lengths. There are a spread of Ca–Cd bond distances ranging from 3.34–3.68 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to five Ca and four equivalent Cd atoms. All Au–Cd bond lengths are 2.92 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to five Ca and four equivalent Cd atoms. All Au–Cd bond lengths are 2.92 Å. In the third Au site, Au is bonded in a 9-coordinate geometry to five Ca and four Cd atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Au–Cd bond lengths. There are six inequivalent Cd sites. In the first Cd site, Cd is bonded to seven Ca and five Cd atoms to form a mixture of face, edge, and corner-sharing CdCa7Cd5 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.09 Å. In the second Cd site, Cd is bonded to seven Ca and five Cd atoms to form a mixture of face, edge, and corner-sharing CdCa7Cd5 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.12 Å. In the third Cd site, Cd is bonded in a 12-coordinate geometry to two Ca, two Au, and one Cd atom. In the fourth Cd site, Cd is bonded in a 9-coordinate geometry to five Ca and four Cd atoms. All Cd–Cd bond lengths are 2.99 Å. In the fifth Cd site, Cd is bonded in a distorted single-bond geometry to two Ca, one Au, and two Cd atoms. In the sixth Cd site, Cd is bonded in a 1-coordinate geometry to one Ca, one Au, and three Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CdAu2)2 by Materials Project

Ca(Au2Cd)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Au atoms to form a mixture of distorted edge and face-sharing CaAu12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.45 Å) Ca–Au bond lengths. There are six inequivalent Au sites. In the first Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. There are two shorter (2.85 Å) and two longer (3.01 Å) Au–Au bond lengths. All Au–Cd bond lengths are 2.97 Å. In the second Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. Both Au–Au bond lengths are 2.85 Å. All Au–Cd bond lengths are 2.97 Å. In the third Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. There are one shorter (2.85 Å) and two longer (3.01 Å) Au–Au bond lengths. All Au–Cd bond lengths are 2.97 Å. In the fourth Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. The Au–Au bond length is 2.85 Å. All Au–Cd bond lengths are 2.97 Å. In the fifth Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. There are one shorter (2.85 Å) and two longer (3.01 Å) Au–Au bond lengths. All Au–Cd bond lengths are 2.97 Å. In the sixth Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. All Au–Cd bond lengths are 2.97 Å. Cd is bonded in a 10-coordinate geometry to eight Au and two equivalent Cd atoms. Both Cd–Cd bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Cd3Au by Materials Project

Ca4AuCd3 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to four equivalent Au and four equivalent Cd atoms. All Ca–Au bond lengths are 3.24 Å. All Ca–Cd bond lengths are 3.34 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight Cd atoms. There are four shorter (3.29 Å) and four longer (3.30 Å) Ca–Cd bond lengths. Au is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a body-centered cubic geometry to eight Ca atoms. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CdAu by Materials Project

Ca2AuCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2AuCd ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Au and one Cd atom. The Ca–Au bond length is 2.90 Å. The Ca–Cd bond length is 3.39 Å. Au is bonded in a linear geometry to two equivalent Ca atoms. Cd is bonded in a linear geometry to two equivalent Ca atoms.

36 MATERIALS SCIENCE↗