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DOE OSTI2020

Materials Data on Cd8Ag5 by Materials Project

Ag5Cd8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 4-coordinate geometry to three Ag and ten Cd atoms. There are one shorter (2.90 Å) and two longer (3.11 Å) Ag–Ag bond lengths. There are a spread of Ag–Cd bond distances ranging from 2.91–3.25 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to three equivalent Ag and nine Cd atoms. There are a spread of Ag–Cd bond distances ranging from 2.93–3.01 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to six Ag and five Cd atoms. There are one shorter (3.02 Å) and four longer (3.03 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to six Ag and six Cd atoms. All Cd–Cd bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb20(CdAu3)3 by Materials Project

Yb20(Au3Cd)3 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Au and two Cd atoms. All Yb–Au bond lengths are 3.11 Å. There are one shorter (3.49 Å) and one longer (3.58 Å) Yb–Cd bond lengths. In the second Yb site, Yb is bonded in a 6-coordinate geometry to five Au and one Cd atom. There are four shorter (3.12 Å) and one longer (3.51 Å) Yb–Au bond lengths. The Yb–Cd bond length is 3.56 Å. In the third Yb site, Yb is bonded in a 5-coordinate geometry to four Au and one Cd atom. There are a spread of Yb–Au bond distances ranging from 3.01–3.29 Å. The Yb–Cd bond length is 3.42 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to three equivalent Au and two Cd atoms. There are a spread of Yb–Au bond distances ranging from 3.01–3.10 Å. There are one shorter (3.38 Å) and one longer (3.39 Å) Yb–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to eight Yb atoms. In the second Au site, Au is bonded in a 10-coordinate geometry to ten Yb atoms. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to ten Yb atoms. In the second Cd site, Cd is bonded in a distorted q6 geometry to ten Yb atoms. In the third Cd site, Cd is bonded in a 10-coordinate geometry to ten Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Cd16 by Materials Project

K3Cd16 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to two equivalent K and sixteen Cd atoms. Both K–K bond lengths are 3.91 Å. There are eight shorter (3.73 Å) and eight longer (4.15 Å) K–Cd bond lengths. In the second K site, K is bonded in a 12-coordinate geometry to two K and twelve Cd atoms. The K–K bond length is 3.75 Å. There are a spread of K–Cd bond distances ranging from 3.73–3.94 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to three K and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.20 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to two K and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.11–3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca20(CdGa3)3 by Materials Project

Ca20(CdGa3)3 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to one Cd and four Ga atoms to form distorted CaCdGa4 trigonal bipyramids that share corners with twelve CaCdGa4 trigonal bipyramids, edges with seven CaCdGa4 trigonal bipyramids, and a faceface with one CaCd2Ga3 trigonal bipyramid. The Ca–Cd bond length is 3.45 Å. There are a spread of Ca–Ga bond distances ranging from 3.15–3.31 Å. In the second Ca site, Ca is bonded to two Cd and three equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing CaCd2Ga3 trigonal bipyramids. Both Ca–Cd bond lengths are 3.41 Å. There are a spread of Ca–Ga bond distances ranging from 3.14–3.23 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to two Cd and four equivalent Ga atoms. There are one shorter (3.63 Å) and one longer (3.74 Å) Ca–Cd bond lengths. All Ca–Ga bond lengths are 3.25 Å. In the fourth Ca site, Ca is bonded in a 4-coordinate geometry to one Cd and five Ga atoms. The Ca–Cd bond length is 3.73 Å. There are four shorter (3.27 Å) and one longer (3.64 Å) Ca–Ga bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Cd site, Cd is bonded in a distorted q6 geometry to ten Ca atoms. In the third Cd site, Cd is bonded in a 10-coordinate geometry to ten Ca atoms. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Ca and one Ga atom. The Ga–Ga bond length is 2.61 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd8Au5 by Materials Project

Au5Cd8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Au and nine Cd atoms. All Au–Au bond lengths are 3.12 Å. There are a spread of Au–Cd bond distances ranging from 2.93–3.01 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to three Au and ten Cd atoms. The Au–Au bond length is 2.88 Å. There are a spread of Au–Cd bond distances ranging from 2.88–3.24 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted hexagonal planar geometry to six Au and three equivalent Cd atoms. All Cd–Cd bond lengths are 3.02 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to six Au and five Cd atoms. All Cd–Cd bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Cd11Ge12 by Materials Project

Ba4Cd11Ge12 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Cd and twelve equivalent Ge atoms. All Ba–Cd bond lengths are 3.70 Å. All Ba–Ge bond lengths are 3.81 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Cd and eight equivalent Ge atoms. All Ba–Cd bond lengths are 4.12 Å. All Ba–Ge bond lengths are 3.86 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 3-coordinate geometry to one Ba, one Cd, and three equivalent Ge atoms. The Cd–Cd bond length is 2.68 Å. All Cd–Ge bond lengths are 2.75 Å. In the second Cd site, Cd is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of edge and corner-sharing CdBa4Ge4 tetrahedra. All Cd–Ge bond lengths are 2.79 Å. Ge is bonded in a 4-coordinate geometry to three Ba, three Cd, and one Ge atom. The Ge–Ge bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(NO8)2 by Materials Project

Cd5(NO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Cd5(NO8)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted hexagonal planar geometry to six O atoms. There are two shorter (2.19 Å) and four longer (2.32 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Cd–O bond distances ranging from 2.21–2.51 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with four equivalent CdO6 octahedra and a cornercorner with one OCd3O tetrahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Cd–O bond distances ranging from 2.17–2.57 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to three Cd and one O atom to form OCd3O tetrahedra that share a cornercorner with one CdO6 octahedra and an edgeedge with one OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 67°. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to three Cd atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the fourth O site, O is bonded in an L-shaped geometry to one Cd and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two 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 CdMg8Cd4 cuboctahedra, corners with twelve equivalent MgMg5Cd7 cuboctahedra, edges with eight equivalent CdMg7Cd5 cuboctahedra, edges with ten MgMg5Cd7 cuboctahedra, faces with eight MgMg5Cd7 cuboctahedra, and faces with twelve CdMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.24 Å. In the second Mg site, Mg is bonded to four equivalent Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve equivalent CdMg7Cd5 cuboctahedra, edges with four equivalent CdMg8Cd4 cuboctahedra, edges with fourteen MgMg5Cd7 cuboctahedra, faces with eight equivalent MgMg5Cd7 cuboctahedra, and faces with twelve CdMg8Cd4 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.07–3.21 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg and four equivalent Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent CdMg8Cd4 cuboctahedra, corners with twelve equivalent MgMg5Cd7 cuboctahedra, edges with four equivalent MgMg4Cd8 cuboctahedra, edges with fourteen CdMg8Cd4 cuboctahedra, faces with eight equivalent CdMg7Cd5 cuboctahedra, and faces with twelve MgMg5Cd7 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.17 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve equivalent CdMg7Cd5 cuboctahedra, edges with eight equivalent MgMg5Cd7 cuboctahedra, edges with ten CdMg8Cd4 cuboctahedra, faces with eight CdMg8Cd4 cuboctahedra, and faces with twelve MgMg5Cd7 cuboctahedra. There are two shorter (3.09 Å) and one longer (3.22 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(NO8)2 by Materials Project

Cd5(NO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Cd5(NO8)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.04 Å) and four longer (2.57 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.56 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 and a cornercorner with one OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cd–O bond distances ranging from 2.28–2.67 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.30 Å) N–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to three Cd and one O atom to form OCd3O tetrahedra that share a cornercorner with one CdO6 octahedra and an edgeedge with one OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 58°. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 4-coordinate geometry to three Cd and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the fourth O site, O is bonded in an L-shaped geometry to one Cd and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCd3 by Materials Project

TbCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to twelve Cd atoms to form a mixture of corner and face-sharing TbCd12 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.33 Å) Tb–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Tb and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.12–3.42 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Tb and eight equivalent Cd atoms. In the third Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Tb and eight equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6CdPb8 by Materials Project

K6CdPb8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.78–4.13 Å. In the second K site, K is bonded in a 2-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.60–4.01 Å. In the third K site, K is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of K–Pb bond distances ranging from 3.68–4.14 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to two Cd and eight Pb atoms. There are one shorter (3.87 Å) and one longer (3.99 Å) K–Cd bond lengths. There are a spread of K–Pb bond distances ranging from 3.71–4.08 Å. In the fifth K site, K is bonded in a 9-coordinate geometry to one K and nine Pb atoms. The K–K bond length is 3.85 Å. There are a spread of K–Pb bond distances ranging from 3.90–3.96 Å. In the sixth K site, K is bonded in a 9-coordinate geometry to one K and nine Pb atoms. The K–K bond length is 3.97 Å. There are a spread of K–Pb bond distances ranging from 3.80–3.99 Å. In the seventh K site, K is bonded in a 1-coordinate geometry to four K and eleven Pb atoms. Both K–K bond lengths are 4.15 Å. There are a spread of K–Pb bond distances ranging from 3.86–4.10 Å. In the eighth K site, K is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of K–Pb bond distances ranging from 3.49–4.05 Å. In the ninth K site, K is bonded in a 1-coordinate geometry to two equivalent K and nine Pb atoms. There are a spread of K–Pb bond distances ranging from 3.62–4.12 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to one K and six Pb atoms. There are a spread of Cd–Pb bond distances ranging from 3.14–3.25 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent K and six Pb atoms. There are two shorter (3.16 Å) and four longer (3.19 Å) Cd–Pb bond lengths. There are nine inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to seven K and three Pb atoms. There are two shorter (3.17 Å) and one longer (3.30 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 1-coordinate geometry to six K and three Pb atoms. The Pb–Pb bond length is 3.06 Å. In the third Pb site, Pb is bonded in a 10-coordinate geometry to seven K and three Pb atoms. In the fourth Pb site, Pb is bonded in a 1-coordinate geometry to six K, one Cd, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.09–3.62 Å. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to six K, two Cd, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.21–3.59 Å. In the sixth Pb site, Pb is bonded in a 10-coordinate geometry to six K, one Cd, and three Pb atoms. The Pb–Pb bond length is 3.09 Å. In the seventh Pb site, Pb is bonded in a 10-coordinate geometry to six K, one Cd, and three Pb atoms. The Pb–Pb bond length is 3.07 Å. In the eighth Pb site, Pb is bonded in a 10-coordinate geometry to six K, one Cd, and three Pb atoms. In the ninth Pb site, Pb is bonded in a 10-coordinate geometry to seven K and three Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Pb by Materials Project

Cd3Pb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight equivalent Cd and four equivalent Pb atoms to form distorted CdCd8Pb4 cuboctahedra that share corners with four equivalent PbCd12 cuboctahedra, corners with fourteen CdCd8Pb4 cuboctahedra, edges with six equivalent PbCd12 cuboctahedra, edges with twelve equivalent CdCd8Pb4 cuboctahedra, faces with four equivalent PbCd12 cuboctahedra, and faces with sixteen CdCd8Pb4 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.22–3.46 Å. All Cd–Pb bond lengths are 3.34 Å. In the second Cd site, Cd is bonded to eight Cd and four equivalent Pb atoms to form distorted CdCd8Pb4 cuboctahedra that share corners with four equivalent PbCd12 cuboctahedra, corners with fourteen CdCd8Pb4 cuboctahedra, edges with six equivalent PbCd12 cuboctahedra, edges with twelve CdCd8Pb4 cuboctahedra, faces with four equivalent PbCd12 cuboctahedra, and faces with sixteen CdCd8Pb4 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.22–3.46 Å. All Cd–Pb bond lengths are 3.34 Å. Pb is bonded to twelve Cd atoms to form PbCd12 cuboctahedra that share corners with six equivalent PbCd12 cuboctahedra, corners with twelve CdCd8Pb4 cuboctahedra, edges with eighteen CdCd8Pb4 cuboctahedra, faces with eight equivalent PbCd12 cuboctahedra, and faces with twelve CdCd8Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Cd by Materials Project

Mg5Cd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with six equivalent CdMg10Cd2 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. Both Mg–Cd bond lengths are 3.13 Å. 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 eighteen MgMg10Cd2 cuboctahedra, edges with two equivalent CdMg10Cd2 cuboctahedra, edges with sixteen MgMg10Cd2 cuboctahedra, faces with five equivalent CdMg10Cd2 cuboctahedra, and faces with fifteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. There are two shorter (3.15 Å) and one longer (3.16 Å) Mg–Cd bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with three equivalent CdMg10Cd2 cuboctahedra, edges with fifteen MgMg10Cd2 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.20 Å. Both Mg–Cd bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Cd2 cuboctahedra, edges with fourteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg10Cd2 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.20 Å) Mg–Mg bond lengths. The Mg–Cd bond length is 3.12 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with three equivalent CdMg10Cd2 cuboctahedra, edges with fifteen MgMg10Cd2 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Both Mg–Cd bond lengths are 3.17 Å. Cd is bonded to ten Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Cd2 cuboctahedra, and faces with eighteen MgMg10Cd2 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCd3Ga by Materials Project

BaCd3Ga crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Cd and four equivalent Ga atoms. There are a spread of Ba–Cd bond distances ranging from 3.69–3.90 Å. All Ba–Ga bond lengths are 3.73 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Cd, and two equivalent Ga atoms. Both Cd–Cd bond lengths are 2.97 Å. Both Cd–Ga bond lengths are 2.82 Å. In the second Cd site, Cd is bonded in a 1-coordinate geometry to four equivalent Ba, four equivalent Cd, and one Ga atom. The Cd–Ga bond length is 2.71 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Ba and five Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2(GeO3)3 by Materials Project

Cd2(GeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.40 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with five GeO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one GeO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.45 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra, corners with two equivalent CdO6 octahedra, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.86–1.95 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, corners with three equivalent CdO6 octahedra, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There is one shorter (1.77 Å) and three longer (1.79 Å) Ge–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Cd and two Ge atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cd and two Ge atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Ge atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Cd and two Ge atoms. In the fifth O site, O is bonded in a water-like geometry to two equivalent Ge atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cd and one Ge atom. In the seventh O site, O is bonded to three Cd and one Ge atom to form distorted edge-sharing OCd3Ge trigonal pyramids. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cd and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Behaviour of cadmium isotopes in sulfidic waters and sediments of the Black Sea: Implications for global cadmium cycling and the application of cadmium isotopes as a paleo-oceanographic proxy

The cadmium isotope system has found use as a tracer for biological productivity, redox and organic carbon burial in the oceans. There are, however, very few observational constraints on Cd isotopic behaviour in modern sulfidic marine conditions, limiting our understanding of the modern Cd cycle, and our ability to use Cd isotope measurements of ancient sedimentary deposits as a paleoceanographic proxy. Here we study the behaviour of dissolved Cd in the water column of the Black Sea and its incorporation into sediments on the basin floor. The isotopic composition of dissolved Cd in the upper ∼50 m of the Black Sea water column is controlled by a combination of biological uptake and regeneration along with mixing of river water and Mediterranean seawater. Cadmium declines to <2 % of its peak subsurface concentration within the zone of nitrate-reduction but above the sulfide chemocline. The isotopic composition of dissolved Cd below the sulfide chemocline evolves in a manner that is consistent with experimental Cd sulfide fractionation factors, providing field-based support for these earlier studies. In contrast, the stability of the dissolved Cd isotopic signature above the chemocline, despite a large reduction in dissolved Cd concentrations, is explained by diffusion towards the Cd-sulfide sink below the chemocline. Sediments accumulating in the deep Black Sea below the sulfide chemocline have isotopic compositions that are similar to dissolved Cd in its near-surface aqueous concentration maximum. Sediments accumulating at shallower depths have lighter isotopic compositions that are likely affected by non-sulfidic burial pathways mediated by macrofaunal mixing and diagenesis of shallow burial phases. Our study shows that the isotopic composition of bulk sediments accumulating under sulfidic conditions is similar to dissolved Cd in the upper water column, supporting its use as a paleo-chemical proxy for ancient seawater as long as basin-scale controls on open ocean seawater sources are considered. We show that Cd burial in the deep Black Sea, predominantly as CdS, accounts for ∼0.5–15 % of total annual Cd burial in the global ocean.

Biogeochemical cycles↗
DOE OSTI2022

Cadmium isotope systematics in sedimentary carbonate: Extending the utility of the cadmium isotope palaeo-productivity proxy

The cadmium (Cd) isotope compositions of seven Holocene (<11.7 ka) carbonate sediments, including the bulk carbonate, as well as the > 140 μm (zooplankton), <63 μm and < 20 μm (phytoplankton) fractions, and individual species of foraminifera isolated from the bulk carbonate were obtained for sub-samples processed using the Cd-cleaning and Mg/Ca cleaning methods. The respective Cd isotope systematics of each carbonate archive were then compared with the Cd isotope signature within the ocean using modern seawater data. We show that a constant Cd isotope fractionation factor of -0.25 ± 0.03 ‰ (2SE, n = 4) describes the partitioning of Cd from seawater into the carbonate phase ($Δ^{114}Cd_{CdC O_3 - seawater}$), allowing for accurate reconstructions of the past seawater nutrient regime. The Cd isotope signature of the < 63 µm and < 20 µm (phytoplankton) fractions can display comparable values to those recorded in the modern surface ocean, and can be used to model the magnitude of Cd uptake and utilisation in the past ocean. Individual species of planktic and benthic foraminifera, which inhabit different depths of the water column, can provide a full surface to deep water column reconstruction of the Cd nutrient regime, while infaunal benthic foraminifera can be used to interrogate the Cd isotope systematics of sediment porewaters. Bulk sediment and the > 140 µm (zooplankton) fraction also retain important information relating to the overlying water column Cd isotope systematics and can serve as essential archives for palaeo-productivity reconstructions where the separation of individual components from the bulk sediment is not possible. This new Cd isotope palaeo-productivity toolkit can considerably aid reconstruction efforts and vastly improves the ability to quantify the role of phytoplankton in modulating carbon sequestration through transitions in Earth’s climate evolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on CaCd2 by Materials Project

CaCd2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.45–3.57 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six equivalent Ca and six equivalent Cd atoms to form a mixture of edge, face, and corner-sharing CdCa6Cd6 cuboctahedra. All Cd–Cd bond lengths are 3.01 Å. In the second Cd site, Cd is bonded to six equivalent Ca and six Cd atoms to form a mixture of edge, face, and corner-sharing CdCa6Cd6 cuboctahedra. There are two shorter (2.98 Å) and two longer (3.13 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗