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DOE OSTI2020

Materials Data on DyCd3 by Materials Project

DyCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.20–3.62 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Dy and eight equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.34 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Dy and seven Cd atoms. There are one shorter (3.09 Å) and two longer (3.21 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCd3 by Materials Project

HoCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.20–3.63 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Ho and eight equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.34 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Ho and seven Cd atoms. There are one shorter (3.09 Å) and two longer (3.21 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCd3 by Materials Project

LuCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to twelve Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.17–3.65 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Lu and eight equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.33 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Lu and seven Cd atoms. There are one shorter (3.11 Å) and two longer (3.19 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCd13 by Materials Project

CsCd13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to twenty-four equivalent Cd atoms. All Cs–Cd bond lengths are 4.12 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.08 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Cs and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCd3 by Materials Project

YCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.21–3.61 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Y and eight equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.34 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Y and seven Cd atoms. There are one shorter (3.09 Å) and two longer (3.21 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCd3 by Materials Project

TmCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to twelve Cd atoms. There are a spread of Tm–Cd bond distances ranging from 3.18–3.63 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Tm and eight equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.33 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Tm and seven Cd atoms. There are one shorter (3.10 Å) and two longer (3.19 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2CdSe4 by Materials Project

Er2CdSe4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eleven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to four Se2- atoms to form ErSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are three shorter (2.70 Å) and one longer (2.72 Å) Er–Se bond lengths. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three ErSe4 tetrahedra, corners with three CdSe4 tetrahedra, edges with two CdSe6 octahedra, and edges with four equivalent ErSe6 octahedra. There are a spread of Er–Se bond distances ranging from 2.83–2.88 Å. In the third Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe4 tetrahedra, corners with five CdSe4 tetrahedra, an edgeedge with one CdSe6 octahedra, and edges with five ErSe6 octahedra. There are a spread of Er–Se bond distances ranging from 2.83–2.88 Å. In the fourth Er3+ site, Er3+ is bonded to four Se2- atoms to form ErSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine ErSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (2.70 Å) and one longer (2.73 Å) Er–Se bond lengths. In the fifth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. All Er–Se bond lengths are 2.85 Å. In the sixth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. There are three shorter (2.84 Å) and three longer (2.86 Å) Er–Se bond lengths. In the seventh Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. All Er–Se bond lengths are 2.85 Å. In the eighth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. All Er–Se bond lengths are 2.85 Å. In the ninth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. All Er–Se bond lengths are 2.85 Å. In the tenth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent ErSe4 tetrahedra, corners with four CdSe4 tetrahedra, an edgeedge with one CdSe6 octahedra, and edges with five ErSe6 octahedra. There are two shorter (2.84 Å) and four longer (2.85 Å) Er–Se bond lengths. In the eleventh Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. There are three shorter (2.84 Å) and three longer (2.86 Å) Er–Se bond lengths. There are eleven inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.68 Å) and one longer (2.74 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.68 Å) and one longer (2.74 Å) Cd–Se bond lengths. In the third Cd2+ site, Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with three equivalent ErSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and edges with six ErSe6 octahedra. There are three shorter (2.82 Å) and three longer (2.91 Å) Cd–Se bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with three equivalent ErSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and edges with six ErSe6 octahedra. There are three shorter (2.83 Å) and three longer (2.90 Å) Cd–Se bond lengths. In the sixth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–Se bond lengths are 2.70 Å. In the seventh Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–Se bond lengths are 2.70 Å. In the eighth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cd–Se bond lengths are 2.70 Å. In the ninth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cd–Se bond lengths are 2.70 Å. In the tenth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. In the eleventh Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Er3+ and two Cd2+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the third Se2- site, Se2- is bonded to three Er3+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing SeEr3Cd trigonal pyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Er3+ and two Cd2+ atoms. In the fifth Se2- site, Se2- is bonded to four Er3+ atoms to form a mixture of distorted corner and edge-sharing SeEr4 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the eighth Se2- site, Se2- is bonded to three Er3+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing SeEr3Cd trigonal pyramids. In the ninth Se2- site, Se2- is bonded to four Er3+ atoms to form a mixture of distorted corner and edge-sharing SeEr4 trigonal pyramids. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. The Se–Er bond length is 2.85 Å. The Se–Cd bond length is 2.70 Å. In the sixteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. The Se–Er bond length is 2.85 Å. In the seventeenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Er3+ and one Cd2+ atom. In the eighteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the twenty-first Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Er3+ and one Cd2+ atom. The Se–Cd bond length is 2.70 Å. In the twenty-second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the twenty-third Se2- site, Se2- is bonded to three Er3+ and one Cd2+ atom to form distorted SeEr3Cd trigonal pyramids that share corners with three SeEr4 trigonal pyramids and edges with three SeEr3Cd trigonal pyramids. In the twenty-fourth Se2- site, Se2- is bonded to three equivalent Er3+ and one Cd2+ atom to form distorted edge-sharing SeEr3Cd trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Cd2 by Materials Project

Zr3Cd2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four Zr atoms. There are two shorter (2.80 Å) and two longer (2.81 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded in a distorted linear geometry to two equivalent Zr and two equivalent Cd atoms. Both Zr–Cd bond lengths are 2.80 Å. In the third Zr site, Zr is bonded in a distorted linear geometry to two equivalent Zr and two equivalent Cd atoms. Both Zr–Cd bond lengths are 2.81 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four Zr and two equivalent Cd atoms to form corner-sharing CdZr4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cd–Cd bond lengths are 2.62 Å. In the second Cd site, Cd is bonded in a distorted linear geometry to two equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd10As6HClO25 by Materials Project

Cd10As6HO25Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six CdClO5 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.47 Å. The Cd–Cl bond length is 2.65 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 2.34–2.43 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 2.34–2.43 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.46 Å. In the fifth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.46 Å. In the sixth Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six CdClO5 pentagonal pyramids, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.48 Å. The Cd–Cl bond length is 2.63 Å. In the seventh Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CdO6 pentagonal pyramids, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 Å. In the eighth Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six CdClO5 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.47 Å. The Cd–Cl bond length is 2.65 Å. In the ninth 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 2.34–2.43 Å. In the tenth 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 2.34–2.42 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdClO5 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CdClO5 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdO6 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdClO5 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the third O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the sixth O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. 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 3-coordinate geometry to two Cd2+ and one As5+ atom. In the ninth O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate 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 3-coordinate geometry to two Cd2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate 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 to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the eighteenth O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to three Cd2+ and one H1+ atom. Cl1- is bonded in a trigonal planar geometry to three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCd2 by Materials Project

YbCd2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Yb–Cd bond distances ranging from 3.48–3.53 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six equivalent Yb and six equivalent Cd atoms to form a mixture of edge, face, and corner-sharing CdYb6Cd6 cuboctahedra. All Cd–Cd bond lengths are 3.05 Å. In the second Cd site, Cd is bonded to six equivalent Yb and six Cd atoms to form a mixture of edge, face, and corner-sharing CdYb6Cd6 cuboctahedra. There are two shorter (2.91 Å) and two longer (3.04 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCd2(ClO)6 by Materials Project

CaCd2(O2Cl3)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one CaCd2(O2Cl3)2 framework. In the CaCd2(O2Cl3)2 framework, Ca is bonded in a 7-coordinate geometry to four O and three Cl atoms. There are a spread of Ca–O bond distances ranging from 2.61–2.77 Å. There are a spread of Ca–Cl bond distances ranging from 2.57–2.71 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.97 Å. In the second Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.59–2.85 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Ca and one Cd atom. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to one Ca and one Cd atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Cd atoms. In the fifth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ca and two Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Hg by Materials Project

HgCd3 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Hg is bonded to six equivalent Hg and six equivalent Cd atoms to form HgCd6Hg6 cuboctahedra that share corners with six equivalent HgCd6Hg6 cuboctahedra, corners with twelve equivalent CdCd12 cuboctahedra, edges with six equivalent HgCd6Hg6 cuboctahedra, edges with twelve equivalent CdCd9Hg3 cuboctahedra, faces with six equivalent HgCd6Hg6 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. All Hg–Hg bond lengths are 3.14 Å. All Hg–Cd bond lengths are 3.39 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve equivalent HgCd6Hg6 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two equivalent HgCd6Hg6 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.29 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to three equivalent Hg and nine Cd atoms to form CdCd9Hg3 cuboctahedra that share corners with eighteen equivalent CdCd9Hg3 cuboctahedra, edges with six equivalent HgCd6Hg6 cuboctahedra, edges with twelve CdCd12 cuboctahedra, faces with six equivalent HgCd6Hg6 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Au by Materials Project

AuCd3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Au is bonded in a 4-coordinate geometry to four equivalent Cd atoms. All Au–Cd bond lengths are 2.85 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to two equivalent Au and two equivalent Cd atoms. Both Cd–Cd bond lengths are 3.00 Å. In the second Cd site, Cd is bonded in a distorted q6 geometry to ten Cd atoms. There are two shorter (3.07 Å) and four longer (3.22 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to seven Cd atoms to form distorted MgCd7 cuboctahedra that share corners with twenty-one CdMg3Cd9 cuboctahedra, edges with four equivalent MgCd7 cuboctahedra, edges with seventeen CdMg3Cd9 cuboctahedra, a faceface with one CdMg3Cd9 cuboctahedra, and faces with three equivalent MgCd7 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.07–3.12 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with ten equivalent MgCd7 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with nine equivalent MgCd7 cuboctahedra, edges with eleven CdMg3Cd9 cuboctahedra, a faceface with one MgCd7 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.17–3.23 Å. In the second Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with eleven equivalent MgCd7 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with eight equivalent MgCd7 cuboctahedra, edges with nine CdMg3Cd9 cuboctahedra, and faces with fourteen CdMg3Cd9 cuboctahedra. There are one shorter (3.15 Å) and two longer (3.19 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edges with four equivalent MgMg6Cd6 cuboctahedra, edges with fourteen CdMg4Cd8 cuboctahedra, faces with eight equivalent MgMg6Cd6 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.08–3.11 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edges with three equivalent MgMg6Cd6 cuboctahedra, edges with fifteen CdMg4Cd8 cuboctahedra, faces with eight equivalent MgMg6Cd6 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.17–3.22 Å. In the second Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edges with seven equivalent CdMg4Cd8 cuboctahedra, edges with eleven equivalent MgMg6Cd6 cuboctahedra, faces with four equivalent MgMg6Cd6 cuboctahedra, and faces with sixteen CdMg4Cd8 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.22 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCd2Cu by Materials Project

CeCuCd2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a distorted body-centered cubic geometry to four equivalent Cu and ten Cd atoms. All Ce–Cu bond lengths are 3.05 Å. There are four shorter (3.05 Å) and six longer (3.52 Å) Ce–Cd bond lengths. Cu is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Cd atoms. All Cu–Cd bond lengths are 3.05 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Ce and four equivalent Cd atoms to form distorted edge-sharing CdCe4Cd4 tetrahedra. All Cd–Cd bond lengths are 3.05 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to six equivalent Ce, four equivalent Cu, and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the hexagonal P-6m2 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 CdCd12 cuboctahedra, corners with twelve equivalent MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven CdCd12 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.25 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CdMg3Cd9 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, faces with two equivalent CdMg3Cd9 cuboctahedra, and faces with eighteen MgMg9Cd3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve equivalent MgMg9Cd3 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two equivalent MgMg9Cd3 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are six shorter (3.12 Å) and six longer (3.25 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve CdCd12 cuboctahedra, faces with seven MgMg9Cd3 cuboctahedra, and faces with thirteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2SO6 by Materials Project

Cd2SO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 pentagonal pyramids, corners with three equivalent SO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.21–2.45 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with two equivalent CdO6 octahedra, corners with three equivalent SO4 tetrahedra, edges with two equivalent CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Cd–O bond distances ranging from 2.22–2.46 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with three equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the second O site, O is bonded in a 1-coordinate geometry to two Cd and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Cd and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms.

36 MATERIALS SCIENCE↗