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DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with seven equivalent CdMg7Cd5 cuboctahedra, edges with eleven MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg7Cd5 cuboctahedra, and faces with thirteen MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. There are one shorter (3.07 Å) and two longer (3.14 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with nine MgMg8Cd4 cuboctahedra, edges with nine equivalent CdMg7Cd5 cuboctahedra, faces with six equivalent CdMg7Cd5 cuboctahedra, and faces with fourteen MgMg9Cd3 cuboctahedra. There are one shorter (3.12 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are two shorter (3.10 Å) and two longer (3.12 Å) Mg–Cd bond lengths. Cd is bonded to seven Mg and five equivalent Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with two equivalent CdMg7Cd5 cuboctahedra, edges with sixteen MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg7Cd5 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.18–3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCdCu by Materials Project

CeCuCd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded to six equivalent Cu and six equivalent Cd atoms to form a mixture of distorted edge and face-sharing CeCd6Cu6 cuboctahedra. All Ce–Cu bond lengths are 3.22 Å. All Ce–Cd bond lengths are 3.22 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Cd atoms. All Cu–Cd bond lengths are 2.77 Å. Cd is bonded in a 3-coordinate geometry to six equivalent Ce, three equivalent Cu, and two equivalent Cd atoms. Both Cd–Cd bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCdAg2 by Materials Project

Ag2CdZn crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 8-coordinate geometry to two equivalent Ag and two equivalent Zn atoms. Both Ag–Ag bond lengths are 2.85 Å. Both Ag–Zn bond lengths are 2.68 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to eight Ag and two equivalent Cd atoms. There are four shorter (2.96 Å) and two longer (3.07 Å) Ag–Ag bond lengths. Both Ag–Cd bond lengths are 2.97 Å. Cd is bonded in a 10-coordinate geometry to two equivalent Ag, six equivalent Cd, and two equivalent Zn atoms. There are four shorter (2.96 Å) and two longer (3.07 Å) Cd–Cd bond lengths. Both Cd–Zn bond lengths are 2.87 Å. Zn is bonded in a 8-coordinate geometry to two equivalent Ag and two equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdPb by Materials Project

BaCdPb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent Pb atoms. There are a spread of Ba–Cd bond distances ranging from 3.65–3.94 Å. There are a spread of Ba–Pb bond distances ranging from 3.65–3.97 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Ba, one Cd, and three equivalent Pb atoms. The Cd–Cd bond length is 2.98 Å. There are two shorter (3.14 Å) and one longer (3.28 Å) Cd–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Ba, three equivalent Cd, and one Pb atom. The Pb–Pb bond length is 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent CdMg9Cd3 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with five equivalent CdMg9Cd3 cuboctahedra, edges with thirteen MgMg7Cd5 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.12–3.16 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with six equivalent CdMg9Cd3 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with nine MgMg7Cd5 cuboctahedra, edges with nine equivalent CdMg9Cd3 cuboctahedra, faces with six equivalent CdMg9Cd3 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.20 Å. There are two shorter (3.11 Å) and two longer (3.13 Å) Mg–Cd bond lengths. Cd is bonded to nine Mg and three equivalent Cd atoms to form distorted CdMg9Cd3 cuboctahedra that share corners with six equivalent CdMg9Cd3 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with four equivalent CdMg9Cd3 cuboctahedra, edges with fourteen MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg9Cd3 cuboctahedra, and faces with fourteen MgMg8Cd4 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 CeCdIn by Materials Project

CeCdIn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent In atoms. There are three shorter (3.31 Å) and three longer (3.47 Å) Ce–Cd bond lengths. There are three shorter (3.30 Å) and three longer (3.64 Å) Ce–In bond lengths. Cd is bonded in a 10-coordinate geometry to six equivalent Ce, three equivalent Cd, and one In atom. All Cd–Cd bond lengths are 2.90 Å. The Cd–In bond length is 3.22 Å. In is bonded in a 10-coordinate geometry to six equivalent Ce, one Cd, and three equivalent In atoms. All In–In bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCdIn by Materials Project

PrCdIn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent In atoms. There are three shorter (3.31 Å) and three longer (3.54 Å) Pr–Cd bond lengths. There are three shorter (3.31 Å) and three longer (3.77 Å) Pr–In bond lengths. Cd is bonded in a 10-coordinate geometry to six equivalent Pr, three equivalent Cd, and one In atom. All Cd–Cd bond lengths are 2.90 Å. The Cd–In bond length is 3.30 Å. In is bonded in a 10-coordinate geometry to six equivalent Pr, one Cd, and three equivalent In atoms. All In–In bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCdIn by Materials Project

NdCdIn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent In atoms. There are three shorter (3.30 Å) and three longer (3.52 Å) Nd–Cd bond lengths. There are three shorter (3.29 Å) and three longer (3.75 Å) Nd–In bond lengths. Cd is bonded in a 10-coordinate geometry to six equivalent Nd, three equivalent Cd, and one In atom. All Cd–Cd bond lengths are 2.89 Å. The Cd–In bond length is 3.28 Å. In is bonded in a 10-coordinate geometry to six equivalent Nd, one Cd, and three equivalent In atoms. All In–In bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Ge(SeS)3 by Materials Project

Cd4Ge(SeS)3 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three Se2- and one S2- atom to form CdSe3S tetrahedra that share corners with two equivalent GeSeS3 tetrahedra, corners with six CdSe3S tetrahedra, and corners with two equivalent CdSe2S2 trigonal pyramids. There are a spread of Cd–Se bond distances ranging from 2.67–2.71 Å. The Cd–S bond length is 2.66 Å. In the second Cd2+ site, Cd2+ is bonded to three Se2- and one S2- atom to form CdSe3S tetrahedra that share corners with two equivalent GeSeS3 tetrahedra, corners with five CdSe3S tetrahedra, and corners with three equivalent CdSe2S2 trigonal pyramids. There are two shorter (2.68 Å) and one longer (2.75 Å) Cd–Se bond lengths. The Cd–S bond length is 2.60 Å. In the third Cd2+ site, Cd2+ is bonded to two Se2- and two S2- atoms to form distorted CdSe2S2 trigonal pyramids that share corners with two equivalent GeSeS3 tetrahedra and corners with eight CdSe3S tetrahedra. There are one shorter (2.69 Å) and one longer (2.72 Å) Cd–Se bond lengths. There are one shorter (2.59 Å) and one longer (2.74 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to two Se2- and two S2- atoms to form CdSe2S2 tetrahedra that share corners with two equivalent GeSeS3 tetrahedra, corners with five CdSe3S tetrahedra, and corners with three equivalent CdSe2S2 trigonal pyramids. There are one shorter (2.69 Å) and one longer (2.73 Å) Cd–Se bond lengths. There are one shorter (2.60 Å) and one longer (2.61 Å) Cd–S bond lengths. Ge4+ is bonded to one Se2- and three S2- atoms to form GeSeS3 tetrahedra that share corners with six CdSe3S tetrahedra and corners with two equivalent CdSe2S2 trigonal pyramids. The Ge–Se bond length is 2.37 Å. There are two shorter (2.23 Å) and one longer (2.25 Å) Ge–S bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the second Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCdIn by Materials Project

DyCdIn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent In atoms. There are three shorter (3.23 Å) and three longer (3.43 Å) Dy–Cd bond lengths. There are three shorter (3.22 Å) and three longer (3.66 Å) Dy–In bond lengths. Cd is bonded in a 10-coordinate geometry to six equivalent Dy, three equivalent Cd, and one In atom. All Cd–Cd bond lengths are 2.85 Å. The Cd–In bond length is 3.13 Å. In is bonded in a 10-coordinate geometry to six equivalent Dy, one Cd, and three equivalent In atoms. All In–In bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCdIn by Materials Project

ErCdIn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent In atoms. There are three shorter (3.19 Å) and three longer (3.44 Å) Er–Cd bond lengths. There are three shorter (3.22 Å) and three longer (3.61 Å) Er–In bond lengths. Cd is bonded in a 10-coordinate geometry to six equivalent Er, three equivalent Cd, and one In atom. All Cd–Cd bond lengths are 2.85 Å. The Cd–In bond length is 3.08 Å. In is bonded in a 10-coordinate geometry to six equivalent Er, one Cd, and three equivalent In atoms. All In–In bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cd(SeO5)2 by Materials Project

K2Cd(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.70–3.16 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 2.78–3.20 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cd, and one Se atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cd, and one Se atom. In the fifth O site, O is bonded to two K, one Cd, and one Se atom to form a mixture of distorted corner and edge-sharing OK2CdSe tetrahedra. In the sixth O site, O is bonded to two K, one Cd, and one Se atom to form a mixture of distorted corner and edge-sharing OK2CdSe tetrahedra. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Cd atom. In the tenth O site, O is bonded in a water-like geometry to one K and one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2AsHO5 by Materials Project

Cd2AsHO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cd–O bond distances ranging from 2.25–2.33 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.44 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.48 Å. In the fourth Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cd–O bond distances ranging from 2.25–2.34 Å. In the fifth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.38 Å. In the sixth Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cd–O bond distances ranging from 2.25–2.35 Å. In the seventh Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.31–2.43 Å. In the eighth Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cd–O bond distances ranging from 2.25–2.34 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdO6 octahedra and corners with two CdO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with six CdO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdO6 octahedra and corners with three CdO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with five CdO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are four 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cd2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2CdO10 by Materials Project

V2CdO8O2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four oxygen molecules and one V2CdO8 framework. In the V2CdO8 framework, there are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. Cd is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.17–2.74 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Cd atom. In the second O site, O is bonded in a bent 150 degrees geometry to one V and one Cd atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one V and one Cd atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Cd atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cd and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Cd and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4CoS5 by Materials Project

CoCd4S5 is Enargite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with four CoS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Co–S bond distances ranging from 2.30–2.41 Å. In the second Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with four CoS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Co–S bond distances ranging from 2.30–2.39 Å. There are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share a cornercorner with one CoS4 tetrahedra and corners with eleven CdS4 tetrahedra. There are three shorter (2.54 Å) and one longer (2.55 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are three shorter (2.53 Å) and one longer (2.55 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CoS4 tetrahedra and corners with ten CdS4 tetrahedra. There are one shorter (2.53 Å) and three longer (2.56 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with five CoS4 tetrahedra and corners with seven CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.60 Å. In the fifth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four CoS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.54–2.59 Å. In the sixth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CoS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.58 Å. In the seventh Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.59 Å) Cd–S bond lengths. In the eighth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CoS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.60 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to one Co2+ and three Cd2+ atoms to form corner-sharing SCd3Co tetrahedra. In the second S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Co2+ and two Cd2+ atoms to form corner-sharing SCd2Co2 tetrahedra. In the fifth S2- site, S2- is bonded to three Co2+ and one Cd2+ atom to form corner-sharing SCdCo3 tetrahedra. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the seventh S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the eighth S2- site, S2- is bonded to one Co2+ and three Cd2+ atoms to form corner-sharing SCd3Co tetrahedra. In the ninth S2- site, S2- is bonded to one Co2+ and three Cd2+ atoms to form corner-sharing SCd3Co tetrahedra. In the tenth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCd4S5 by Materials Project

MnCd4S5 is Enargite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.42–2.47 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.46 Å) Mn–S bond lengths. There are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.58 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra and corners with eleven CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.58 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.58 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.60 Å. In the fifth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three MnS4 tetrahedra and corners with nine CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.59 Å. In the sixth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.58 Å) Cd–S bond lengths. In the seventh Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are three shorter (2.58 Å) and one longer (2.59 Å) Cd–S bond lengths. In the eighth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Cd–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the second S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Mn2+ and two Cd2+ atoms to form corner-sharing SMn2Cd2 tetrahedra. In the fifth S2- site, S2- is bonded to two equivalent Mn2+ and two Cd2+ atoms to form corner-sharing SMn2Cd2 tetrahedra. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the seventh S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the eighth S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the ninth S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the tenth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with seven equivalent CdMg10Cd2 cuboctahedra, edges with eleven equivalent MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen MgMg6Cd6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.21 Å. All Mg–Cd bond lengths are 3.14 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with three equivalent CdMg10Cd2 cuboctahedra, edges with fifteen MgMg6Cd6 cuboctahedra, faces with eight equivalent CdMg10Cd2 cuboctahedra, and faces with twelve MgMg6Cd6 cuboctahedra. There are four shorter (3.13 Å) and two longer (3.21 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.11 Å. Cd is bonded to ten Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with eight equivalent CdMg10Cd2 cuboctahedra, edges with ten MgMg6Cd6 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. Both Cd–Cd bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K16Na9(Tl6Cd)3 by Materials Project

K16Na9(CdTl6)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to six K, four Na, and six Tl atoms. There are a spread of K–K bond distances ranging from 4.06–4.45 Å. There are two shorter (4.10 Å) and two longer (4.13 Å) K–Na bond lengths. There are a spread of K–Tl bond distances ranging from 3.99–4.20 Å. In the second K site, K is bonded in a 4-coordinate geometry to five K, four equivalent Na, two equivalent Cd, and six Tl atoms. There are two shorter (4.11 Å) and three longer (4.19 Å) K–K bond lengths. All K–Na bond lengths are 4.20 Å. Both K–Cd bond lengths are 3.96 Å. There are two shorter (4.10 Å) and four longer (4.20 Å) K–Tl bond lengths. In the third K site, K is bonded in a 3-coordinate geometry to three K and four Tl atoms. There are a spread of K–Tl bond distances ranging from 3.82–4.06 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to three equivalent K and six equivalent Tl atoms. All K–Tl bond lengths are 3.84 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four K, one Cd, and five Tl atoms. The Na–Cd bond length is 3.18 Å. There are a spread of Na–Tl bond distances ranging from 3.26–3.46 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to four equivalent K and six Tl atoms. There are four shorter (3.32 Å) and two longer (3.43 Å) Na–Tl bond lengths. Cd is bonded in a 12-coordinate geometry to two equivalent K, two equivalent Na, and six Tl atoms. There are four shorter (3.18 Å) and two longer (3.39 Å) Cd–Tl bond lengths. There are five inequivalent Tl sites. In the first Tl site, Tl is bonded to six K, three equivalent Na, and three equivalent Tl atoms to form a mixture of distorted face and corner-sharing TlK6Na3Tl3 cuboctahedra. All Tl–Tl bond lengths are 3.25 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three equivalent Na, three equivalent Cd, and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.32 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to six K, two equivalent Na, two equivalent Cd, and two Tl atoms. The Tl–Tl bond length is 3.21 Å. In the fourth Tl site, Tl is bonded in a 3-coordinate geometry to three equivalent K, three Na, and two Tl atoms. The Tl–Tl bond length is 3.24 Å. In the fifth Tl site, Tl is bonded to six K, three equivalent Na, and three equivalent Tl atoms to form a mixture of distorted face and corner-sharing TlK6Na3Tl3 cuboctahedra.

36 MATERIALS SCIENCE↗