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DOE OSTI2020

Materials Data on CdAu by Materials Project

AuCd is alpha iridium vanadium-like structured and crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are four inequivalent Au sites. In the first Au site, Au is bonded in a distorted body-centered cubic geometry to eight Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.94–3.04 Å. In the second Au site, Au is bonded in a 8-coordinate geometry to eight Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.87–3.03 Å. In the third Au site, Au is bonded in a 8-coordinate geometry to eight Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.87–3.08 Å. In the fourth Au site, Au is bonded in a 8-coordinate geometry to eight Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.92–3.10 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted body-centered cubic geometry to eight Au atoms. In the second Cd site, Cd is bonded in a 8-coordinate geometry to eight Au atoms. In the third Cd site, Cd is bonded in a distorted body-centered cubic geometry to eight Au atoms. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to eight Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(P3O14)2 by Materials Project

(Cd(PO4)2)3(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Cd(PO4)2 framework. In the Cd(PO4)2 framework, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.16–2.18 Å. In the second Cd site, Cd is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.81 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 corners with two equivalent CdO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one P atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cd and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Cd and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Cd and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdAg by Materials Project

AgCd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ag sites. In the first Ag site, Ag is bonded to six equivalent Ag and six equivalent Cd atoms to form AgCd6Ag6 cuboctahedra that share corners with twelve AgCd6Ag6 cuboctahedra, edges with twelve AgCd6Ag6 cuboctahedra, edges with twelve equivalent CdCd6Ag6 cuboctahedra, faces with six equivalent AgCd6Ag6 cuboctahedra, and faces with twelve equivalent CdCd6Ag6 cuboctahedra. All Ag–Ag bond lengths are 3.06 Å. All Ag–Cd bond lengths are 3.01 Å. In the second Ag site, Ag is bonded to six equivalent Ag and six Cd atoms to form AgCd6Ag6 cuboctahedra that share corners with five equivalent CdCd10Ag6 cuboctahedra, corners with twelve AgCd6Ag6 cuboctahedra, edges with ten CdCd6Ag6 cuboctahedra, edges with twelve AgCd6Ag6 cuboctahedra, faces with six equivalent AgCd6Ag6 cuboctahedra, and faces with fifteen CdCd6Ag6 cuboctahedra. All Ag–Ag bond lengths are 3.06 Å. All Ag–Cd bond lengths are 3.01 Å. In the third Ag site, Ag is bonded to six equivalent Ag and six Cd atoms to form AgCd6Ag6 cuboctahedra that share corners with five equivalent CdCd10Ag6 cuboctahedra, corners with twelve AgCd6Ag6 cuboctahedra, edges with ten CdCd6Ag6 cuboctahedra, edges with twelve AgCd6Ag6 cuboctahedra, faces with six equivalent AgCd6Ag6 cuboctahedra, and faces with fifteen CdCd6Ag6 cuboctahedra. All Ag–Ag bond lengths are 3.06 Å. All Ag–Cd bond lengths are 3.01 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Ag and six equivalent Cd atoms to form CdCd6Ag6 cuboctahedra that share corners with twelve CdCd6Ag6 cuboctahedra, edges with twelve AgCd6Ag6 cuboctahedra, edges with twelve CdCd6Ag6 cuboctahedra, faces with six equivalent CdCd6Ag6 cuboctahedra, and faces with twelve AgCd6Ag6 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å. In the second Cd site, Cd is bonded to six Ag and ten equivalent Cd atoms to form CdCd10Ag6 cuboctahedra that share corners with ten AgCd6Ag6 cuboctahedra, corners with twelve CdCd6Ag6 cuboctahedra, edges with eight AgCd6Ag6 cuboctahedra, edges with sixteen CdCd6Ag6 cuboctahedra, faces with sixteen equivalent CdCd10Ag6 cuboctahedra, and faces with eighteen AgCd6Ag6 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.06–6.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Cd by Materials Project

Mg5Cd crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are eight 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 four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Cd bond lengths are 3.28 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 six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are three shorter (3.09 Å) and two longer (3.27 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.30 Å. All Mg–Cd bond lengths are 3.09 Å. In the fourth 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 four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg9Cd3 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.28 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 eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are two shorter (3.08 Å) and one longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.28 Å. In the sixth 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 four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg9Cd3 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Cd bond lengths are 3.28 Å. In the seventh Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are three shorter (3.09 Å) and one longer (3.30 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.09 Å. In the eighth 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 four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg9Cd3 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Cd bond lengths are 3.28 Å. Cd is bonded to twelve Mg atoms to form CdMg12 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg12 cuboctahedra, edges with twelve MgMg10Cd2 cuboctahedra, and faces with twenty MgMg10Cd2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5Si2PO12 by Materials Project

Cd5Si2PO12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first 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 2.24–2.54 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with three equivalent CdO6 pentagonal pyramids, corners with two equivalent SiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.50 Å. In the third Cd site, Cd is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.76 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent CdO6 pentagonal pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cd and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Cd and one Si atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd and one P atom. In the fourth O site, O is bonded to three Cd and one Si atom to form a mixture of distorted edge and corner-sharing OCd3Si tetrahedra. In the fifth O site, O is bonded in a 3-coordinate geometry to two Cd and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Cd and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Cd2S4O19 by Materials Project

K4Cd2S4O19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.34 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.34 Å. In the third 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 2.74–3.30 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.70–3.24 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to five O atoms to form distorted CdO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.33 Å. In the second Cd site, Cd is bonded to five O atoms to form distorted CdO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.34 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO5 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO5 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO5 square pyramids. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CdO5 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, one Cd, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Cd, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two K, one Cd, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one K, one Cd, and one S atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one K, one Cd, and one S atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one S atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Cd, and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to four K and one S atom. In the twelfth O site, O is bonded in a distorted L-shaped geometry to three K atoms. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two K, one Cd, and one S atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K, one Cd, and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one K, one Cd, and one S atom. In the eighteenth O site, O is bonded in a water-like geometry to one K and one O atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one K, one Cd, and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5Cu2 by Materials Project

Cu2Cd5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Cu and ten Cd atoms to form distorted CuCd10Cu2 cuboctahedra that share corners with four equivalent CuCd10Cu2 cuboctahedra, faces with two equivalent CdCd6Cu6 cuboctahedra, and faces with six equivalent CuCd10Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.78 Å. There are a spread of Cu–Cd bond distances ranging from 2.73–3.14 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to nine Cd atoms. There are six shorter (2.63 Å) and three longer (2.95 Å) Cu–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to four Cu and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.25 Å. In the second Cd site, Cd is bonded in a 3-coordinate geometry to three Cu and eight equivalent Cd atoms. In the third Cd site, Cd is bonded to six equivalent Cu and six equivalent Cd atoms to form distorted CdCd6Cu6 cuboctahedra that share faces with two equivalent CdCd6Cu6 cuboctahedra and faces with six equivalent CuCd10Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCd11 by Materials Project

BaCd11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eighteen Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.76–3.95 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.22 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Ba and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.46 Å. In the third Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ba and twelve Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCd11 by Materials Project

SrCd11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eighteen Cd atoms. There are a spread of Sr–Cd bond distances ranging from 3.73–3.92 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent Sr and twelve Cd atoms. There are four shorter (3.20 Å) and eight longer (3.29 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Sr and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.93–3.46 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to ten Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCd11 by Materials Project

EuCd11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eighteen Cd atoms. There are a spread of Eu–Cd bond distances ranging from 3.72–3.91 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent Eu and twelve Cd atoms. There are four shorter (3.19 Å) and eight longer (3.28 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Eu and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.92–3.46 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to ten Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Bi2O7 by Materials Project

Cd4Bi2O7 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO5 trigonal bipyramid, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. There are a spread of Cd–O bond distances ranging from 2.24–2.32 Å. In the second Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra, corners with two BiO5 square pyramids, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cd–O bond distances ranging from 2.28–2.37 Å. In the third Cd2+ site, Cd2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.31 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.53 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.98 Å. In the sixth Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 trigonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, corners with three BiO5 square pyramids, corners with two CdO5 trigonal bipyramids, and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.16–2.38 Å. In the seventh Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one CdO6 octahedra, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cd–O bond distances ranging from 2.25–2.52 Å. In the eighth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share a cornercorner with one CdO5 square pyramid, corners with two BiO5 square pyramids, an edgeedge with one BiO6 octahedra, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.26–2.54 Å. In the ninth Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO5 trigonal bipyramid, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 25°. There are a spread of Cd–O bond distances ranging from 2.21–2.45 Å. In the tenth Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.37 Å. In the eleventh Cd2+ site, Cd2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.36 Å. In the twelfth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.09–2.35 Å. In the thirteenth Cd2+ site, Cd2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.15–2.41 Å. In the fourteenth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.84 Å. In the fifteenth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.53 Å. In the sixteenth Cd2+ site, Cd2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.39 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one CdO5 square pyramid, an edgeedge with one BiO5 square pyramid, an edgeedge with one CdO4 tetrahedra, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.25–2.63 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 pentagonal pyramid, corners with two BiO5 square pyramids, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO4 trigonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.21–2.42 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one BiO6 octahedra, a cornercorner with one CdO5 trigonal bipyramid, and a cornercorner with one CdO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Bi–O bond distances ranging from 2.13–2.40 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one BiO6 pentagonal pyramid, an edgeedge with one CdO5 square pyramid, an edgeedge with one CdO4 tetrahedra, an edgeedge with one CdO5 trigonal bipyramid, and a faceface with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 74°. There are a spread of Bi–O bond distances ranging from 2.17–2.56 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO4 tetrahedra, an edgeedge with one BiO5 square pyramid, an edgeedge with one CdO5 trigonal bipyramid, an edgeedge with one CdO4 trigonal pyramid, and a faceface with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Bi–O bond distances ranging from 2.18–2.74 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.41 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.82 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with five OCd3Bi tetrahedra, corners with three OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 tetrahedra that share corners with two OCd3Bi tetrahedra, corners with two OCd4Bi trigonal bipyramids, corners with two OCd2Bi2 trigonal pyramids, edges with two OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi trigonal pyramid. In the third O2- site, O2- is bonded to four Cd2+ atoms to form OCd4 tetrahedra that share corners with five OCd2Bi2 tetrahedra, corners with two OCd4Bi trigonal bipyramids, a cornercorner with one OCd3Bi trigonal pyramid, and edges with two OCd3Bi trigonal pyramids. In the fourth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with two OCd2Bi2 tetrahedra, corners with two OCd4Bi trigonal bipyramids, corners with three OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi trigonal pyramids that share corners with five OCd3Bi tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 trigonal pyramids that share corners with six OCd2Bi2 tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd3Bi trigonal pyramids, and an edgeedge with one OCd4Bi trigonal bipyramid. In the tenth O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 tetrahedra that share corners with three OCd2Bi2 tetrahedra, corners with three OCd2Bi2 trigonal pyramids, an edgeedge with one OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi2 trigonal bipyramid. In the eleventh O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi tetrahedra that share corners with four OCd3Bi tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with three OCd3Bi trigonal pyramids, an edgeedge with one OCdBi3 tetrahedra, and an edgeedge with one OCd3Bi trigonal pyramid. In the twelfth O2- site, O2- is bonded to four Cd2+ and one Bi3+ atom to form distorted OCd4Bi trigonal bipyramids that share corners with three OCd3Bi tetrahedra, corners with two OCd2Bi2 trigonal pyramids, an edgeedge with one OCd4Bi trigonal bipyramid, and an edgeedge with one OCd3Bi trigonal pyramid. In the thirteenth O2- site, O2- is bonded to four Cd2+ and one Bi3+ atom to form OCd4Bi trigonal bipyramids that share corners with three OCd3Bi tetrahedra, corners with two OCd3Bi trigonal pyramids, an edgeedge with one OCd2Bi2 tetrahedra, edges with two OCd4Bi trigonal bipyramids, and an edgeedge with one OCd2Bi2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi trigonal pyramids that share corners with four OCd2Bi2 tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd2Bi2 trigonal pyramids, edges with two OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi2 trigonal bipyramid. In the fifteenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with three OCd3Bi tetrahedra, a cornercorner with one OCd3Bi2 trigonal bipyramid, and a cornercorner with one OCd2Bi2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Cd2+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi trigonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two CdMg6Cd6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.22 Å) Mg–Mg bond lengths. 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 MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CdMg6Cd6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Cd bond lengths are 3.17 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Cd atoms to form MgMg6Cd6 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg6Cd6 cuboctahedra, faces with eight MgMg9Cd3 cuboctahedra, and faces with twelve CdMg6Cd6 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Cd bond lengths are 3.17 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Mg and six equivalent Cd atoms to form CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven CdMg6Cd6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å. In the second Cd site, Cd is bonded to six Mg and six equivalent Cd atoms to form CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven CdMg6Cd6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Cd–Mg bond lengths are 3.17 Å. All Cd–Cd bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3NO8 by Materials Project

Cd3NO8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cd3NO8 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.47 Å. In the second Cd site, Cd is bonded to six O atoms to form a mixture of distorted corner and edge-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cd–O bond distances ranging from 2.21–2.40 Å. In the third Cd site, Cd is bonded to six O atoms to form a mixture of corner and edge-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cd–O bond distances ranging from 2.21–2.39 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cd and one N atom. In the second O site, O is bonded to five Cd atoms to form edge-sharing OCd5 square pyramids. In the third O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCd3 by Materials Project

YbCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Cd atoms to form YbCd12 cuboctahedra that share corners with six equivalent YbCd12 cuboctahedra, corners with twelve CdYb4Cd8 cuboctahedra, edges with eighteen CdYb4Cd8 cuboctahedra, faces with eight equivalent YbCd12 cuboctahedra, and faces with twelve CdYb4Cd8 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.30 Å) Yb–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Yb and eight Cd atoms to form distorted CdYb4Cd8 cuboctahedra that share corners with four equivalent YbCd12 cuboctahedra, corners with fourteen equivalent CdYb4Cd8 cuboctahedra, edges with six equivalent YbCd12 cuboctahedra, edges with twelve CdYb4Cd8 cuboctahedra, faces with four equivalent YbCd12 cuboctahedra, and faces with sixteen CdYb4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.19–3.37 Å. In the second Cd site, Cd is bonded to four equivalent Yb and eight Cd atoms to form distorted CdYb4Cd8 cuboctahedra that share corners with four equivalent YbCd12 cuboctahedra, corners with fourteen CdYb4Cd8 cuboctahedra, edges with six equivalent YbCd12 cuboctahedra, edges with twelve CdYb4Cd8 cuboctahedra, faces with four equivalent YbCd12 cuboctahedra, and faces with sixteen CdYb4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.19–3.37 Å. In the third Cd site, Cd is bonded to four equivalent Yb and eight Cd atoms to form distorted CdYb4Cd8 cuboctahedra that share corners with four equivalent YbCd12 cuboctahedra, corners with fourteen CdYb4Cd8 cuboctahedra, edges with six equivalent YbCd12 cuboctahedra, edges with twelve CdYb4Cd8 cuboctahedra, faces with four equivalent YbCd12 cuboctahedra, and faces with sixteen CdYb4Cd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5H2(NO7)2 by Materials Project

Cd5H2(NO7)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Cd5H2(NO7)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to one H and five O atoms to form distorted corner-sharing CdHO5 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. The Cd–H bond length is 1.86 Å. There are a spread of Cd–O bond distances ranging from 2.21–2.43 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdHO5 octahedra and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Cd–O bond distances ranging from 2.23–2.27 Å. In the third Cd site, Cd is bonded in a distorted hexagonal planar geometry to six O atoms. There are two shorter (2.21 Å) and four longer (2.24 Å) Cd–O bond lengths. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. H is bonded in a single-bond geometry to one Cd atom. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Cd atoms. In the second O site, O is bonded in a distorted L-shaped geometry to one Cd and one N atom. 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 a single-bond geometry to one N atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCd3 by Materials Project

BaCd3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded to twelve Cd atoms to form a mixture of distorted corner and face-sharing BaCd12 cuboctahedra. There are a spread of Ba–Cd bond distances ranging from 3.63–3.81 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to four equivalent Ba and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.14–3.23 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to four equivalent Ba and six Cd atoms. There are one shorter (3.12 Å) and two longer (3.23 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a 10-coordinate geometry to four equivalent Ba and six 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 PmCd3 by Materials Project

PmCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded to twelve Cd atoms to form a mixture of face and corner-sharing PmCd12 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.38 Å) Pm–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 Pm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.15–3.49 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Pm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.15–3.49 Å. In the third Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Pm and eight Cd atoms.

36 MATERIALS SCIENCE↗