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DOE OSTI2020

Materials Data on CsCdI3O by Materials Project

CsCdOI3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a distorted bent 120 degrees geometry to two O and one I atom. There are one shorter (2.93 Å) and one longer (3.15 Å) Cs–O bond lengths. The Cs–I bond length is 4.25 Å. In the second Cs site, Cs is bonded in a 2-coordinate geometry to two O and two equivalent I atoms. There are one shorter (3.08 Å) and one longer (3.22 Å) Cs–O bond lengths. There are one shorter (3.84 Å) and one longer (4.04 Å) Cs–I bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four I atoms to form corner-sharing CdI4 tetrahedra. There are a spread of Cd–I bond distances ranging from 2.80–2.90 Å. In the second Cd site, Cd is bonded to four I atoms to form corner-sharing CdI4 tetrahedra. There are a spread of Cd–I bond distances ranging from 2.77–2.91 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cs and one I atom. The O–I bond length is 1.93 Å. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Cs and two I atoms. There are one shorter (2.62 Å) and one longer (2.67 Å) O–I bond lengths. There are six inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to one Cd and one O atom. In the second I site, I is bonded in a distorted bent 120 degrees geometry to one Cd and one O atom. In the third I site, I is bonded in a water-like geometry to two Cd atoms. In the fourth I site, I is bonded in a distorted L-shaped geometry to one Cs and two Cd atoms. In the fifth I site, I is bonded in a distorted water-like geometry to one Cd and one O atom. In the sixth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. 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 CdMg6Cd6 cuboctahedra, edges with eighteen CdMg6Cd6 cuboctahedra, faces with ten equivalent MgMg4Cd8 cuboctahedra, and faces with ten CdMg6Cd6 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are two shorter (3.10 Å) and six longer (3.13 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six equivalent Mg and six Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with seven equivalent MgMg4Cd8 cuboctahedra, edges with eleven CdMg6Cd6 cuboctahedra, faces with six equivalent MgMg4Cd8 cuboctahedra, and faces with fourteen CdMg6Cd6 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.14–3.22 Å. In the second Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with seven CdMg6Cd6 cuboctahedra, edges with eleven equivalent MgMg4Cd8 cuboctahedra, faces with four equivalent MgMg4Cd8 cuboctahedra, and faces with sixteen CdMg6Cd6 cuboctahedra. There are four shorter (3.16 Å) and two longer (3.22 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Cd atoms to form distorted MgMg2Cd10 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with eight equivalent MgMg2Cd10 cuboctahedra, edges with ten CdMg6Cd6 cuboctahedra, faces with six equivalent MgMg2Cd10 cuboctahedra, and faces with fourteen CdMg6Cd6 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. There are a spread of Mg–Cd bond distances ranging from 3.11–3.14 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six equivalent Mg and six Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with seven equivalent MgMg2Cd10 cuboctahedra, edges with eleven equivalent CdMg4Cd8 cuboctahedra, faces with six equivalent MgMg2Cd10 cuboctahedra, and faces with fourteen CdMg6Cd6 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.10–3.22 Å. In the second Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with three equivalent MgMg2Cd10 cuboctahedra, edges with fifteen CdMg6Cd6 cuboctahedra, faces with eight equivalent MgMg2Cd10 cuboctahedra, and faces with twelve CdMg6Cd6 cuboctahedra. There are four shorter (3.14 Å) and two longer (3.22 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3S3O20 by Materials Project

(CdSO4)3(O2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen hydrogen peroxide molecules and one CdSO4 framework. In the CdSO4 framework, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.17 Å) and two longer (2.23 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent CdO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg4Cd8 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with five equivalent MgMg4Cd8 cuboctahedra, and faces with fifteen CdMg3Cd9 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.04–3.22 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with seven equivalent MgMg4Cd8 cuboctahedra, edges with eleven CdMg3Cd9 cuboctahedra, faces with seven equivalent MgMg4Cd8 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.13–3.21 Å. In the second Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with five equivalent MgMg4Cd8 cuboctahedra, edges with thirteen CdMg3Cd9 cuboctahedra, faces with eight equivalent MgMg4Cd8 cuboctahedra, and faces with twelve CdMg3Cd9 cuboctahedra. There are one shorter (3.14 Å) and two longer (3.20 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd3 by Materials Project

MgCd3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Cd atoms to form distorted MgMg2Cd10 cuboctahedra that share corners with four equivalent CdMg4Cd8 cuboctahedra, corners with fourteen equivalent MgMg2Cd10 cuboctahedra, edges with two equivalent MgMg2Cd10 cuboctahedra, edges with sixteen CdMg4Cd8 cuboctahedra, faces with two equivalent MgMg2Cd10 cuboctahedra, and faces with eighteen CdMg4Cd8 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.20 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with four equivalent MgMg2Cd10 cuboctahedra, corners with fourteen equivalent CdMg4Cd8 cuboctahedra, edges with four equivalent MgMg2Cd10 cuboctahedra, edges with fourteen CdMg4Cd8 cuboctahedra, faces with six equivalent MgMg2Cd10 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.16–3.23 Å. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with eighteen equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg2Cd10 cuboctahedra, edges with twelve CdMg4Cd8 cuboctahedra, faces with six equivalent MgMg2Cd10 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. There are four shorter (3.09 Å) and two longer (3.21 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd3 by Materials Project

MgCd3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Cd atoms to form distorted MgCd6 cuboctahedra that share corners with twenty-four CdCd12 cuboctahedra, edges with six equivalent MgCd6 cuboctahedra, edges with twelve equivalent CdMg3Cd9 cuboctahedra, and faces with two equivalent CdCd12 cuboctahedra. All Mg–Cd bond lengths are 3.04 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve equivalent MgCd6 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two equivalent MgCd6 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.27 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgCd6 cuboctahedra, corners with eighteen equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgCd6 cuboctahedra, edges with twelve CdCd12 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCd2(SiO3)3 by Materials Project

NaCd2(SiO3)3 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.96 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.39 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.43 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–66°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Cd and one Si atom. In the second O site, O is bonded to three Cd and one Si atom to form distorted edge-sharing OCd3Si tetrahedra. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two Si atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Cd, and one Si atom. In the seventh O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Si atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Ag by Materials Project

AgCd3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ag is bonded to six equivalent Cd atoms to form distorted AgCd6 cuboctahedra that share corners with twenty-four CdCd12 cuboctahedra, edges with six equivalent AgCd6 cuboctahedra, edges with twelve equivalent CdCd9Ag3 cuboctahedra, and faces with two equivalent CdCd12 cuboctahedra. All Ag–Cd bond lengths are 2.95 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve equivalent AgCd6 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two equivalent AgCd6 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.11–3.18 Å. In the second Cd site, Cd is bonded to three equivalent Ag and nine Cd atoms to form distorted CdCd9Ag3 cuboctahedra that share corners with six equivalent AgCd6 cuboctahedra, corners with eighteen equivalent CdCd9Ag3 cuboctahedra, edges with six equivalent AgCd6 cuboctahedra, edges with twelve CdCd12 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. There are two shorter (3.16 Å) and four longer (3.18 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Cd3(PO4)6 by Materials Project

K4Cd3(PO4)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.73–3.16 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–3.14 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 pentagonal pyramids. There are two shorter (2.28 Å) and four longer (2.30 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one CdO6 octahedra, an edgeedge with one CdO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.55 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and a cornercorner with one CdO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and an edgeedge with one CdO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with three equivalent CdO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, two Cd, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Cd, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Cd, and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one K and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Cd, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one K, two Cd, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd3 by Materials Project

MgCd3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Cd atoms to form MgCd12 cuboctahedra that share corners with four equivalent MgCd12 cuboctahedra, corners with eight 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 CdMg4Cd8 cuboctahedra. There are eight shorter (3.12 Å) and four longer (3.22 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight equivalent Cd atoms to form CdMg4Cd8 cuboctahedra that share corners with four equivalent CdMg4Cd8 cuboctahedra, corners with eight equivalent MgCd12 cuboctahedra, edges with twenty-four CdMg4Cd8 cuboctahedra, faces with six equivalent MgCd12 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å. In the second Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with twelve equivalent CdMg4Cd8 cuboctahedra, edges with eight equivalent MgCd12 cuboctahedra, edges with sixteen CdMg4Cd8 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCd2Cu by Materials Project

LaCuCd2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. La is bonded in a distorted body-centered cubic geometry to four equivalent Cu and ten Cd atoms. All La–Cu bond lengths are 3.10 Å. There are four shorter (3.10 Å) and six longer (3.58 Å) La–Cd bond lengths. Cu is bonded in a body-centered cubic geometry to four equivalent La and four equivalent Cd atoms. All Cu–Cd bond lengths are 3.10 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent La and four equivalent Cd atoms to form distorted edge-sharing CdLa4Cd4 tetrahedra. All Cd–Cd bond lengths are 3.10 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to six equivalent La, four equivalent Cu, and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Cd atoms to form distorted MgMg3Cd9 cuboctahedra that share corners with six equivalent MgMg3Cd9 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with four equivalent MgMg3Cd9 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with six equivalent MgMg3Cd9 cuboctahedra, and faces with fourteen CdMg5Cd7 cuboctahedra. There are one shorter (3.13 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.10–3.19 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six equivalent MgMg3Cd9 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with five equivalent MgMg3Cd9 cuboctahedra, edges with thirteen CdMg5Cd7 cuboctahedra, faces with eight equivalent MgMg3Cd9 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.19 Å. In the second Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with six equivalent MgMg3Cd9 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with nine equivalent MgMg3Cd9 cuboctahedra, edges with nine CdMg5Cd7 cuboctahedra, faces with six equivalent MgMg3Cd9 cuboctahedra, and faces with fourteen CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.11–3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCd(IO2)4 by Materials Project

SrCd(O2I)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.93 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent O and two equivalent I atoms. Both Cd–O bond lengths are 2.28 Å. There are one shorter (2.74 Å) and one longer (2.80 Å) Cd–I bond lengths. In the second Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent O and two equivalent I atoms. Both Cd–O bond lengths are 2.29 Å. There are one shorter (2.75 Å) and one longer (2.84 Å) Cd–I bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in an L-shaped geometry to one Sr and one I atom. The O–I bond length is 1.87 Å. In the third O site, O is bonded in a distorted water-like geometry to one Cd and two I atoms. There are one shorter (1.93 Å) and one longer (2.67 Å) O–I bond lengths. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Sr and two I atoms. There are one shorter (1.90 Å) and one longer (2.53 Å) O–I bond lengths. In the fifth O site, O is bonded in a 3-coordinate geometry to one Cd and two I atoms. There are one shorter (1.95 Å) and one longer (2.51 Å) O–I bond lengths. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr and two I atoms. There are one shorter (1.87 Å) and one longer (2.66 Å) O–I bond lengths. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.38 Å. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. There are six inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a water-like geometry to two equivalent Cd atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to four O atoms. In the fifth I site, I is bonded in a water-like geometry to two equivalent Cd atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Examining the effects of chemical cleaning, leaching, and partial dissolution on zinc and cadmium isotope fractionation in marine carbonates

The application of zinc (Zn) and cadmium (Cd) isotopes as palaeo-proxies in carbonate sediment is rapidly expanding due to their potential for tracing changes in biological productivity in the modern and past oceans. However, there are limited investigations into the chemical cleaning methods required to produce the most consistent and accurate data for these novel isotope systems. This could impact their use as palaeo-proxies to reconstruct ocean-atmosphere-climate interactions throughout Earth's history. To address this concern and expand the utility of the Zn and Cd stable isotope systems as palaeo-productivity tracers, the performance of two standard chemical cleaning protocols for acquiring robust and reliable Zn and Cd isotope datasets were assessed. These include (i) the Cd-cleaning method that uses a reductive step to selectively leach contaminating secondary iron (Fe)-manganese (Mn) (oxyhydr)oxide coatings from the carbonate surface, and an oxidative step that is used to remove post-depositional organic matter and sulphide precipitates; and (ii) the magnesium/calcium cleaning protocol that includes an oxidative step only, leaving secondary Fesingle bondMn (oxyhydr)oxide coatings largely intact. Well-preserved Holocene-, and Mesozoic-aged carbonate sediments were used to test the reliability of these two chemical cleaning methods. The Holocene samples comprised not only aliquots of bulk sediment, but also individual species of planktic and benthic foraminifera. Our results show that the best practice chemical cleaning method for retrieving consistent and accurate Zn and Cd isotope, and Zn/Ca and Cd/Ca datasets for carbonate sediments, requires both reductive and oxidative cleaning following the Cd-cleaning method. This differs from most methodological approaches applied to date that remove the reductive step from the chemical cleaning protocol and apply an oxidative step only, or no chemical cleaning at all. Inclusion of the reductive step in the chemical cleaning method typically shifts δ 66 Zn by ~0.1‰ lower and δ 114 Cd by 0.3‰ higher in the solid phase, while Zn/Ca and Cd/Ca typically decrease 2-fold. The benthic foraminifera, C. wuellerstorfi, that live in ocean bottom waters where the seawater Zn and Cd isotope composition is homogeneous display evidence of Zn and Cd isotope fractionation between seawater and carbonate on the order of 0.08 ± 0.08‰ (2SE, n = 4) and -0.25 ± 0.13‰ (2SE, n = 4), respectively, in agreement with experimental constraints. Furthermore, evidence of Zn isotope fractionation effects are recorded in a naturally-dissolved carbonate sediment, together with laboratory-controlled carbonate dissolution experiments. Based on these results, we recommend the Cd-cleaning method and the application of Zn and Cd isotope fractionation factors to accurately reconstruct past seawater Zn and Cd isotope compositions from carbonate sediments.

58 GEOSCIENCES↗
DOE OSTI2020

Materials Data on Cd5Au3 by Materials Project

Au3Cd5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to two equivalent Au and eight equivalent Cd atoms. Both Au–Au bond lengths are 2.74 Å. All Au–Cd bond lengths are 2.95 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.88–3.14 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six Au atoms. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Au and two equivalent Cd atoms. Both Cd–Cd bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Cd3 by Materials Project

Sr5Cd3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five Cd atoms to form a mixture of distorted edge, corner, and face-sharing SrCd5 trigonal bipyramids. There are a spread of Sr–Cd bond distances ranging from 3.56–3.66 Å. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent Cd atoms. All Sr–Cd bond lengths are 3.44 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to eight Sr and one Cd atom. The Cd–Cd bond length is 3.00 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Ge by Materials Project

Cd3Ge is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent Ge atoms to form CdCd8Ge4 cuboctahedra that share corners with twelve equivalent CdCd8Ge4 cuboctahedra, edges with eight equivalent GeCd12 cuboctahedra, edges with sixteen CdCd8Ge4 cuboctahedra, faces with four equivalent GeCd12 cuboctahedra, and faces with fourteen CdCd8Ge4 cuboctahedra. There are four shorter (3.13 Å) and four longer (3.18 Å) Cd–Cd bond lengths. All Cd–Ge bond lengths are 3.18 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent Ge atoms to form distorted CdCd8Ge4 cuboctahedra that share corners with four equivalent CdCd8Ge4 cuboctahedra, corners with eight equivalent GeCd12 cuboctahedra, edges with twenty-four CdCd8Ge4 cuboctahedra, faces with six equivalent GeCd12 cuboctahedra, and faces with twelve CdCd8Ge4 cuboctahedra. All Cd–Ge bond lengths are 3.13 Å. Ge is bonded to twelve Cd atoms to form GeCd12 cuboctahedra that share corners with four equivalent GeCd12 cuboctahedra, corners with eight equivalent CdCd8Ge4 cuboctahedra, edges with eight equivalent GeCd12 cuboctahedra, edges with sixteen equivalent CdCd8Ge4 cuboctahedra, faces with four equivalent GeCd12 cuboctahedra, and faces with fourteen CdCd8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗