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DOE OSTI2020

Materials Data on K2CdPb by Materials Project

K2CdPb crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to two equivalent Cd and four equivalent Pb atoms. Both K–Cd bond lengths are 4.01 Å. There are a spread of K–Pb bond distances ranging from 3.79–3.91 Å. In the second K site, K is bonded in a 4-coordinate geometry to two equivalent Cd and four equivalent Pb atoms. Both K–Cd bond lengths are 4.03 Å. There are two shorter (3.78 Å) and two longer (3.94 Å) K–Pb bond lengths. Cd is bonded in a distorted linear geometry to four K and two equivalent Pb atoms. Both Cd–Pb bond lengths are 2.91 Å. Pb is bonded in a 10-coordinate geometry to eight K and two equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCdAu by Materials Project

LaAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.20 Å) and one longer (3.26 Å) La–Au bond lengths. There are two shorter (3.44 Å) and four longer (3.54 Å) La–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Cd atoms. All Au–Cd bond lengths are 2.90 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Cd atoms. All Au–Cd bond lengths are 3.05 Å. Cd is bonded in a 4-coordinate geometry to six equivalent La and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCdPd by Materials Project

PrPdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.12 Å) and one longer (3.19 Å) Pr–Pd bond lengths. There are two shorter (3.35 Å) and four longer (3.45 Å) Pr–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.97 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.82 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Pr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCdPd by Materials Project

GdPdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.05 Å) and one longer (3.11 Å) Gd–Pd bond lengths. There are two shorter (3.27 Å) and four longer (3.37 Å) Gd–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.78 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.90 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Gd and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cd4P6H10(ClO8)3 by Materials Project

Na3Cd4P6H10(O8Cl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.47 Å. There are one shorter (2.93 Å) and one longer (3.08 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. The Na–Cl bond length is 2.93 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.44 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Cd–O bond distances ranging from 2.08–2.27 Å. In the third Cd2+ site, Cd2+ is bonded in a distorted trigonal pyramidal geometry to three O2- and one Cl1- atom. There are a spread of Cd–O bond distances ranging from 2.19–2.27 Å. The Cd–Cl bond length is 2.55 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Cd–O bond distances ranging from 2.27–2.75 Å. The Cd–Cl bond length is 2.53 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.50 Å) and two longer (1.52 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. The P–H bond length is 1.42 Å. There is one shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.74 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. The P–H bond length is 1.43 Å. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.44 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cd2+, and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one P5+, and one O2- atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Cd2+, and one Cl1- atom. The O–Cl bond length is 1.63 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one O2- atom. The O–O bond length is 1.56 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Cd2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one P5+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Cd2+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+, one P5+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, one P5+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Cd2+ and one P5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal pyramidal geometry to two Na1+ and two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Cd by Materials Project

V3Cd crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to eight V and four equivalent Cd atoms to form distorted VV8Cd4 cuboctahedra that share corners with four equivalent CdV12 cuboctahedra, corners with fourteen VV8Cd4 cuboctahedra, edges with six equivalent CdV12 cuboctahedra, edges with twelve VV8Cd4 cuboctahedra, faces with four equivalent CdV12 cuboctahedra, and faces with sixteen VV8Cd4 cuboctahedra. There are a spread of V–V bond distances ranging from 2.56–3.09 Å. There are two shorter (2.83 Å) and two longer (2.87 Å) V–Cd bond lengths. In the second V site, V is bonded to eight V and four equivalent Cd atoms to form distorted VV8Cd4 cuboctahedra that share corners with four equivalent CdV12 cuboctahedra, corners with fourteen VV8Cd4 cuboctahedra, edges with six equivalent CdV12 cuboctahedra, edges with twelve VV8Cd4 cuboctahedra, faces with four equivalent CdV12 cuboctahedra, and faces with sixteen VV8Cd4 cuboctahedra. Both V–V bond lengths are 2.69 Å. There are two shorter (2.83 Å) and two longer (2.87 Å) V–Cd bond lengths. In the third V site, V is bonded to eight V and four equivalent Cd atoms to form distorted VV8Cd4 cuboctahedra that share corners with four equivalent CdV12 cuboctahedra, corners with fourteen VV8Cd4 cuboctahedra, edges with six equivalent CdV12 cuboctahedra, edges with twelve VV8Cd4 cuboctahedra, faces with four equivalent CdV12 cuboctahedra, and faces with sixteen VV8Cd4 cuboctahedra. There are a spread of V–V bond distances ranging from 2.56–3.09 Å. There are two shorter (2.83 Å) and two longer (2.87 Å) V–Cd bond lengths. Cd is bonded to twelve V atoms to form CdV12 cuboctahedra that share corners with six equivalent CdV12 cuboctahedra, corners with twelve VV8Cd4 cuboctahedra, edges with eighteen VV8Cd4 cuboctahedra, faces with eight equivalent CdV12 cuboctahedra, and faces with twelve VV8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(S2Cl)2 by Materials Project

Cd5(S2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four S2- atoms. All Cd–S bond lengths are 2.58 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four CdS2Cl2 trigonal pyramids and edges with two equivalent CdS4 trigonal pyramids. There are a spread of Cd–S bond distances ranging from 2.50–2.70 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four CdS2Cl2 trigonal pyramids and edges with two equivalent CdS4 trigonal pyramids. There are a spread of Cd–S bond distances ranging from 2.50–2.70 Å. In the fourth Cd2+ site, Cd2+ is bonded to two S2- and two equivalent Cl1- atoms to form CdS2Cl2 trigonal pyramids that share corners with four CdS4 trigonal pyramids and an edgeedge with one CdS2Cl2 trigonal pyramid. Both Cd–S bond lengths are 2.50 Å. There are one shorter (2.60 Å) and one longer (2.64 Å) Cd–Cl bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to two S2- and two equivalent Cl1- atoms to form CdS2Cl2 trigonal pyramids that share corners with four CdS4 trigonal pyramids and an edgeedge with one CdS2Cl2 trigonal pyramid. Both Cd–S bond lengths are 2.50 Å. There are one shorter (2.60 Å) and one longer (2.64 Å) Cd–Cl bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30AlCdO32 by Materials Project

Mg30CdAlO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CdO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.98–2.30 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.27 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.18 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.14 Å) and two longer (2.16 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.14 Å) and four longer (2.15 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.29 Å) and four longer (2.31 Å) Cd–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.02 Å) Al–O bond lengths. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to five Mg and one Cd atom to form a mixture of edge and corner-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The O–Mg bond length is 1.98 Å. In the seventh O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of O–Mg bond distances ranging from 1.98–2.17 Å. In the eighth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.14 Å) and two longer (2.15 Å) O–Mg bond lengths. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eleventh O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. Both O–Mg bond lengths are 2.17 Å. In the twelfth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.16 Å) and two longer (2.17 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCdAu by Materials Project

DyAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.07 Å) and one longer (3.21 Å) Dy–Au bond lengths. There are two shorter (3.23 Å) and four longer (3.41 Å) Dy–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Cd atoms. All Au–Cd bond lengths are 2.83 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Cd atoms. All Au–Cd bond lengths are 2.94 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Dy and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCdPd by Materials Project

LaPdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.15 Å) and one longer (3.20 Å) La–Pd bond lengths. There are two shorter (3.39 Å) and four longer (3.48 Å) La–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Cd atoms. All Pd–Cd bond lengths are 3.00 Å. Cd is bonded in a 4-coordinate geometry to six equivalent La and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCdCu by Materials Project

CeCuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Cu and six equivalent Cd atoms. There are four shorter (3.05 Å) and one longer (3.09 Å) Ce–Cu bond lengths. There are two shorter (3.26 Å) and four longer (3.38 Å) Ce–Cd bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Cd atoms. All Cu–Cd bond lengths are 2.77 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Cd atoms. All Cu–Cd bond lengths are 2.87 Å. Cd is bonded in a 12-coordinate geometry to six equivalent Ce and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg14CdO16 by Materials Project

Mg14YCdO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent CdO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.08–2.31 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are one shorter (2.18 Å) and five longer (2.21 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.15–2.25 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.20 Å) and four longer (2.25 Å) Y–O bond lengths. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.20 Å) and four longer (2.37 Å) Cd–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to five Mg and one Cd atom to form a mixture of edge and corner-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–8°. Both O–Mg bond lengths are 2.21 Å. In the third O site, O is bonded to five Mg and one Cd atom to form a mixture of edge and corner-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.15 Å) and two longer (2.21 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to four equivalent Mg and two equivalent Cd atoms to form OMg4Cd2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to five Mg and one Cd atom to form a mixture of edge and corner-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The O–Mg bond length is 2.02 Å. In the ninth O site, O is bonded to five Mg and one Cd atom to form a mixture of edge and corner-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of O–Mg bond distances ranging from 2.02–2.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cd by Materials Project

Li3Cd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to three equivalent Li and three equivalent Cd atoms. All Li–Li bond lengths are 3.00 Å. All Li–Cd bond lengths are 2.95 Å. In the second Li site, Li is bonded to twelve Li atoms to form a mixture of edge, corner, and face-sharing LiLi12 cuboctahedra. All Li–Li bond lengths are 3.16 Å. In the third Li site, Li is bonded in a 12-coordinate geometry to three equivalent Li and three equivalent Cd atoms. All Li–Li bond lengths are 3.00 Å. All Li–Cd bond lengths are 2.95 Å. In the fourth Li site, Li is bonded to sixteen Li atoms to form a mixture of edge, corner, and face-sharing LiLi16 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.00–6.32 Å. In the fifth Li site, Li is bonded in a 12-coordinate geometry to three equivalent Li and three equivalent Cd atoms. All Li–Cd bond lengths are 2.95 Å. Cd is bonded in a 12-coordinate geometry to six equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCdAu by Materials Project

NdAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.15 Å) and one longer (3.27 Å) Nd–Au bond lengths. There are two shorter (3.34 Å) and four longer (3.49 Å) Nd–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Cd atoms. All Au–Cd bond lengths are 2.88 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Cd atoms. All Au–Cd bond lengths are 3.02 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Nd and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCdAu by Materials Project

HoAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.07 Å) and one longer (3.20 Å) Ho–Au bond lengths. There are two shorter (3.23 Å) and four longer (3.40 Å) Ho–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Cd atoms. All Au–Cd bond lengths are 2.84 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Cd atoms. All Au–Cd bond lengths are 2.94 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Ho and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCdPt by Materials Project

CePtCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Pt and six equivalent Cd atoms. There are four shorter (3.09 Å) and one longer (3.13 Å) Ce–Pt bond lengths. There are two shorter (3.32 Å) and four longer (3.41 Å) Ce–Cd bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Cd atoms. All Pt–Cd bond lengths are 2.79 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Cd atoms. All Pt–Cd bond lengths are 2.93 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Ce and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCdAu by Materials Project

TbAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.09 Å) and one longer (3.21 Å) Tb–Au bond lengths. There are two shorter (3.25 Å) and four longer (3.42 Å) Tb–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Cd atoms. All Au–Cd bond lengths are 2.85 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Cd atoms. All Au–Cd bond lengths are 2.95 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Tb and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CdSn by Materials Project

K2CdSn crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to two equivalent Cd and four equivalent Sn atoms. Both K–Cd bond lengths are 3.96 Å. There are a spread of K–Sn bond distances ranging from 3.76–3.86 Å. In the second K site, K is bonded in a 4-coordinate geometry to two equivalent Cd and four equivalent Sn atoms. Both K–Cd bond lengths are 4.00 Å. There are a spread of K–Sn bond distances ranging from 3.73–3.90 Å. Cd is bonded in a distorted linear geometry to four K and two equivalent Sn atoms. Both Cd–Sn bond lengths are 2.83 Å. Sn is bonded in a 10-coordinate geometry to eight K and two equivalent Cd atoms.

36 MATERIALS SCIENCE↗