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DOE OSTI2020

Materials Data on Ca21(Cd2Bi9)2 by Materials Project

Ca21(Cd2Bi9)2 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to two equivalent Cd and seven Bi atoms. Both Ca–Cd bond lengths are 3.50 Å. There are a spread of Ca–Bi bond distances ranging from 3.43–3.70 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to two Cd and six Bi atoms. There are one shorter (3.44 Å) and one longer (3.75 Å) Ca–Cd bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.24–3.64 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to one Cd and six Bi atoms. The Ca–Cd bond length is 3.46 Å. There are a spread of Ca–Bi bond distances ranging from 3.23–3.47 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to one Cd and six Bi atoms. The Ca–Cd bond length is 3.89 Å. There are a spread of Ca–Bi bond distances ranging from 3.12–3.43 Å. In the fifth Ca site, Ca is bonded in a 2-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.17–3.83 Å. In the sixth Ca site, Ca is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing CaBi6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ca–Bi bond distances ranging from 3.30–3.54 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to one Cd and six Bi atoms. The Ca–Cd bond length is 3.94 Å. There are a spread of Ca–Bi bond distances ranging from 3.17–3.52 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.19–3.81 Å. In the ninth Ca site, Ca is bonded in a 6-coordinate geometry to two Cd and four Bi atoms. There are one shorter (3.39 Å) and one longer (3.41 Å) Ca–Cd bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.13–3.52 Å. In the tenth Ca site, Ca is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.15–3.88 Å. In the eleventh Ca site, Ca is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing CaBi6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ca–Bi bond distances ranging from 3.18–3.46 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to two equivalent Cd and six Bi atoms. Both Ca–Cd bond lengths are 3.80 Å. There are a spread of Ca–Bi bond distances ranging from 3.37–3.63 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to two equivalent Ca, one Cd, and four Bi atoms. The Cd–Cd bond length is 2.92 Å. There are a spread of Cd–Bi bond distances ranging from 3.02–3.14 Å. In the second Cd site, Cd is bonded in a 7-coordinate geometry to two equivalent Ca, one Cd, and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.97–3.01 Å. In the third Cd site, Cd is bonded in a 11-coordinate geometry to seven Ca and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.98–3.10 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to six Ca, two equivalent Cd, and one Bi atom. The Bi–Bi bond length is 3.44 Å. In the second Bi site, Bi is bonded in a 2-coordinate geometry to seven Ca and one Bi atom. The Bi–Bi bond length is 3.08 Å. In the third Bi site, Bi is bonded in a 7-coordinate geometry to eight Ca atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to six Ca, one Cd, and one Bi atom. The Bi–Bi bond length is 3.42 Å. In the fifth Bi site, Bi is bonded in a 10-coordinate geometry to eight Ca and two Bi atoms. The Bi–Bi bond length is 3.14 Å. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to six Ca and three Cd atoms. In the seventh Bi site, Bi is bonded in a 2-coordinate geometry to eight Ca and two Bi atoms. The Bi–Bi bond length is 3.10 Å. In the eighth Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Cd atoms. In the ninth Bi site, Bi is bonded in a 8-coordinate geometry to seven Ca and one Cd atom. In the tenth Bi site, Bi is bonded in a 8-coordinate geometry to eight Ca atoms. In the eleventh Bi site, Bi is bonded in a 7-coordinate geometry to five Ca, one Cd, and one Bi atom. The Bi–Bi bond length is 3.04 Å. In the twelfth Bi site, Bi is bonded in a 7-coordinate geometry to six Ca and one Cd atom. In the thirteenth Bi site, Bi is bonded in a 8-coordinate geometry to eight Ca atoms. In the fourteenth Bi site, Bi is bonded in a 10-coordinate geometry to seven Ca and one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCd11 by Materials Project

SmCd11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twenty Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.54–3.86 Å. There are six inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to one Sm and nine Cd atoms. There are four shorter (2.99 Å) and five longer (3.14 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. All Cd–Cd bond lengths are 3.14 Å. In the third Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Sm and six Cd atoms. All Cd–Cd bond lengths are 2.93 Å. In the fourth Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Sm and eight Cd atoms. There are two shorter (2.92 Å) and four longer (2.99 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to one Sm and nine Cd atoms. All Cd–Cd bond lengths are 3.14 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to one Sm and nine Cd atoms. The Cd–Cd bond length is 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd15As9Cl2O37 by Materials Project

Cd15As9O37Cl2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are five inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with three CdClO5 pentagonal pyramids, corners with six AsO4 tetrahedra, and faces with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.33–2.42 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with three CdClO5 pentagonal pyramids, corners with six AsO4 tetrahedra, and faces with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.32–2.42 Å. In the third Cd site, Cd is bonded to five O and one Cl atom to form distorted CdClO5 pentagonal pyramids that share corners with eight 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 2.25–2.47 Å. The Cd–Cl bond length is 2.70 Å. In the fourth Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with eight 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 2.29–2.63 Å. In the fifth Cd site, Cd is bonded to five O and one Cl atom to form distorted CdClO5 pentagonal pyramids that share corners with eight 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 2.25–2.47 Å. The Cd–Cl bond length is 2.70 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven 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 second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven 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 third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the second O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the third O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Cd and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Cd and one As atom. In the tenth O site, O is bonded to three Cd and one As atom to form distorted edge-sharing OCd3As tetrahedra. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Cd and one As atom. In the twelfth O site, O is bonded to three Cd and one As atom to form distorted edge-sharing OCd3As tetrahedra. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Cd atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal planar geometry to three equivalent Cd atoms. In the second Cl site, Cl is bonded in a trigonal planar geometry to three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd41Ir8 by Materials Project

Ir8Cd41 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Ir–Cd bond distances ranging from 2.73–3.17 Å. In the second Ir site, Ir is bonded in a distorted q6 geometry to ten Cd atoms. There are a spread of Ir–Cd bond distances ranging from 2.76–2.95 Å. There are nine inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to two equivalent Ir and six equivalent Cd atoms. All Cd–Cd bond lengths are 3.07 Å. In the second Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. There are six shorter (3.17 Å) and six longer (3.18 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ir atoms. In the fourth Cd site, Cd is bonded in a distorted bent 150 degrees geometry to two Ir and one Cd atom. In the fifth Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ir atoms. In the sixth Cd site, Cd is bonded in a distorted linear geometry to two Ir and one Cd atom. In the seventh Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ir atoms. In the eighth Cd site, Cd is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and one Cd atom. In the ninth Cd site, Cd is bonded in a distorted linear geometry to two Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCd11 by Materials Project

ThCd11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twenty Cd atoms. There are a spread of Th–Cd bond distances ranging from 3.54–3.86 Å. There are six inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. All Cd–Cd bond lengths are 3.13 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to three equivalent Th and six Cd atoms. All Cd–Cd bond lengths are 2.92 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Th and eight Cd atoms. There are two shorter (2.93 Å) and four longer (3.00 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to one Th and nine Cd atoms. All Cd–Cd bond lengths are 3.13 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to one Th and nine Cd atoms. The Cd–Th bond length is 3.54 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to one Th and nine Cd atoms. There are four shorter (3.00 Å) and four longer (3.13 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4ZnCd3 by Materials Project

Li4Cd3Zn crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to one Li and four Cd atoms to form distorted LiLiCd4 tetrahedra that share a cornercorner with one CdLi4Cd4 tetrahedra, corners with twenty-one LiLiCd4 tetrahedra, edges with three equivalent LiLi3Cd4 tetrahedra, edges with three equivalent CdLi4Cd4 tetrahedra, and faces with four LiLi4Zn3Cd7 tetrahedra. The Li–Li bond length is 2.81 Å. There are three shorter (2.90 Å) and one longer (2.96 Å) Li–Cd bond lengths. In the second Li site, Li is bonded to three equivalent Li and four Cd atoms to form distorted LiLi3Cd4 tetrahedra that share corners with four equivalent CdLi4Cd4 tetrahedra, corners with fifteen LiLiCd4 tetrahedra, edges with nine LiLiCd4 tetrahedra, faces with three equivalent CdLi4Cd4 tetrahedra, and faces with four LiLi4Zn3Cd7 tetrahedra. All Li–Li bond lengths are 2.89 Å. There are one shorter (2.79 Å) and three longer (2.83 Å) Li–Cd bond lengths. In the third Li site, Li is bonded to four Li, seven Cd, and three equivalent Zn atoms to form distorted LiLi4Zn3Cd7 tetrahedra that share corners with nine equivalent CdLi4Cd4 tetrahedra, corners with eighteen LiLiCd4 tetrahedra, a faceface with one CdLi4Cd4 tetrahedra, and faces with sixteen LiLiCd4 tetrahedra. There are a spread of Li–Cd bond distances ranging from 2.93–3.28 Å. All Li–Zn bond lengths are 2.85 Å. In the fourth Li site, Li is bonded to nine Cd and one Zn atom to form distorted LiZnCd9 tetrahedra that share corners with three equivalent CdLi4Cd4 tetrahedra, corners with eighteen LiLiCd4 tetrahedra, faces with three equivalent CdLi4Cd4 tetrahedra, and faces with sixteen LiLiCd4 tetrahedra. There are a spread of Li–Cd bond distances ranging from 2.88–3.40 Å. The Li–Zn bond length is 2.79 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to four Li and four Cd atoms to form distorted CdLi4Cd4 tetrahedra that share corners with seventeen LiLiCd4 tetrahedra, edges with three equivalent LiLiCd4 tetrahedra, edges with six equivalent CdLi4Cd4 tetrahedra, and faces with seven LiLi3Cd4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.93 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 4-coordinate geometry to ten Li, one Cd, and three equivalent Zn atoms. All Cd–Zn bond lengths are 2.83 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to ten Li, three equivalent Cd, and one Zn atom. All Cd–Li bond lengths are 3.28 Å. The Cd–Zn bond length is 2.78 Å. In the fourth Cd site, Cd is bonded in a 4-coordinate geometry to ten Li, three equivalent Cd, and one Zn atom. There are a spread of Cd–Li bond distances ranging from 2.83–3.40 Å. All Cd–Cd bond lengths are 2.91 Å. The Cd–Zn bond length is 2.78 Å. Zn is bonded in a distorted body-centered cubic geometry to four Li and four Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2S2O9 by Materials Project

Cd2S2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cd–O bond distances ranging from 2.34–2.76 Å. In the second Cd site, Cd is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.42 Å. In the third Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.54 Å. In the fourth Cd site, Cd is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.40 Å. There are four inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.55–1.58 Å. In the third S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.53–1.59 Å. In the fourth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.53–1.59 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Cd and one S atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Cd and one S atom. In the third O site, O is bonded in a water-like geometry to one Cd and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to three Cd and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Cd and one S atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Cd and one S atom. In the seventh O site, O is bonded in a water-like geometry to one Cd and one S atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two equivalent Cd and one S atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to two Cd and one S atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cd and one S atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one S atom. In the twelfth O site, O is bonded in a water-like geometry to one Cd and one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Cd atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Cd atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Cd atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.37 Å. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(SiO5)2 by Materials Project

Cd5(SiO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four CdO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–71°. There are a spread of Cd–O bond distances ranging from 2.25–2.42 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four CdO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Cd–O bond distances ranging from 2.25–2.41 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with eight CdO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Cd–O bond distances ranging from 2.24–2.47 Å. In the fourth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with eight CdO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Cd–O bond distances ranging from 2.25–2.45 Å. In the fifth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six CdO6 octahedra, corners with two SiO4 tetrahedra, edges with three CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Cd–O bond distances ranging from 2.23–2.53 Å. In the sixth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six CdO6 octahedra, corners with two SiO4 tetrahedra, edges with three CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Cd–O bond distances ranging from 2.23–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CdO6 octahedra and edges with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CdO6 octahedra and edges with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to three Cd atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to three Cd atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuCd11 by Materials Project

PuCd11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded in a 12-coordinate geometry to twenty Cd atoms. There are a spread of Pu–Cd bond distances ranging from 3.59–3.89 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. All Cd–Cd bond lengths are 3.15 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to three equivalent Pu and six Cd atoms. All Cd–Cd bond lengths are 2.95 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Pu and eight Cd atoms. There are two shorter (2.95 Å) and four longer (3.03 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to one Pu and nine Cd atoms. All Cd–Cd bond lengths are 3.15 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to one Pu and nine Cd atoms. There are four shorter (3.03 Å) and four longer (3.15 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd5 by Materials Project

MgCd5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Cd atoms to form distorted MgMg2Cd10 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg2Cd10 cuboctahedra, edges with eighteen CdMg2Cd10 cuboctahedra, faces with two equivalent MgMg2Cd10 cuboctahedra, and faces with eighteen CdMg2Cd10 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.09–3.20 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with eighteen CdMg2Cd10 cuboctahedra, edges with six equivalent MgMg2Cd10 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with three equivalent MgMg2Cd10 cuboctahedra, and faces with seventeen CdMg2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.22 Å. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with eighteen CdMg2Cd10 cuboctahedra, edges with two equivalent MgMg2Cd10 cuboctahedra, edges with sixteen CdMg2Cd10 cuboctahedra, faces with five equivalent MgMg2Cd10 cuboctahedra, and faces with fifteen CdMg2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.09–3.20 Å. In the third Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg2Cd10 cuboctahedra, edges with three equivalent MgMg2Cd10 cuboctahedra, edges with fifteen CdMg2Cd10 cuboctahedra, faces with three equivalent MgMg2Cd10 cuboctahedra, and faces with seventeen CdMg2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.17–3.21 Å. In the fourth Cd site, Cd is bonded to one Mg and eleven Cd atoms to form distorted CdMgCd11 cuboctahedra that share corners with eighteen CdMg2Cd10 cuboctahedra, edges with four equivalent MgMg2Cd10 cuboctahedra, edges with fourteen CdMg2Cd10 cuboctahedra, faces with four equivalent MgMg2Cd10 cuboctahedra, and faces with sixteen CdMg2Cd10 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.20 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg2Cd10 cuboctahedra, edges with three equivalent MgMg2Cd10 cuboctahedra, edges with fifteen CdMg2Cd10 cuboctahedra, faces with three equivalent MgMg2Cd10 cuboctahedra, and faces with seventeen CdMg2Cd10 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCd5 by Materials Project

ThCd5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 2-coordinate geometry to fourteen Cd atoms. There are a spread of Th–Cd bond distances ranging from 3.30–3.70 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six equivalent Cd atoms. All Cd–Cd bond lengths are 2.88 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Th and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.91–3.34 Å. In the third Cd site, Cd is bonded to four equivalent Th and eight Cd atoms to form a mixture of corner and face-sharing CdTh4Cd8 cuboctahedra. There are two shorter (2.78 Å) and four longer (3.14 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Th and ten Cd atoms. There are two shorter (3.02 Å) and four longer (3.09 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Th and nine Cd atoms. There are one shorter (3.12 Å) and two longer (3.34 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpCd11 by Materials Project

NpCd11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded in a 12-coordinate geometry to twenty Cd atoms. There are a spread of Np–Cd bond distances ranging from 3.55–3.86 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. All Cd–Cd bond lengths are 3.13 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to three equivalent Np and six Cd atoms. There are three shorter (2.93 Å) and three longer (2.94 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Np and eight Cd atoms. There are two shorter (2.93 Å) and four longer (3.00 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to one Np and nine Cd atoms. All Cd–Cd bond lengths are 3.13 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to one Np and nine Cd atoms. There are four shorter (3.00 Å) and four longer (3.13 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCd11 by Materials Project

Cd11Nd crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twenty Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.54–3.86 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. All Cd–Cd bond lengths are 3.15 Å. In the second Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Nd and six Cd atoms. All Cd–Cd bond lengths are 2.94 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Nd and eight Cd atoms. There are two shorter (2.92 Å) and four longer (3.00 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to one Nd and nine Cd atoms. All Cd–Cd bond lengths are 3.15 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to one Nd and nine Cd atoms. There are four shorter (3.00 Å) and four longer (3.15 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCd11 by Materials Project

LaCd11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to twenty Cd atoms. There are a spread of La–Cd bond distances ranging from 3.58–3.88 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. All Cd–Cd bond lengths are 3.13 Å. In the second Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent La and six Cd atoms. There are three shorter (2.94 Å) and three longer (2.95 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a distorted q6 geometry to two equivalent La and eight Cd atoms. There are two shorter (2.92 Å) and four longer (3.02 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to one La and nine Cd atoms. All Cd–Cd bond lengths are 3.13 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to one La and nine Cd atoms. The Cd–La bond length is 3.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cd11 by Materials Project

Cd11Na2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Na–Cd bond distances ranging from 3.36–3.59 Å. There are five 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 3.03 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Na and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.90–3.21 Å. In the third Cd site, Cd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.22 Å. In the fourth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Na and five Cd atoms. The Cd–Cd bond length is 3.15 Å. In the fifth Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Na and six Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Cd17 by Materials Project

La2Cd17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eighteen Cd atoms. There are a spread of La–Cd bond distances ranging from 3.55–3.98 Å. In the second La site, La is bonded in a 8-coordinate geometry to twenty Cd atoms. There are a spread of La–Cd bond distances ranging from 3.50–3.87 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to one La and thirteen Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.04–3.40 Å. In the second Cd site, Cd is bonded to two equivalent La and ten Cd atoms to form a mixture of corner, edge, and face-sharing CdLa2Cd10 cuboctahedra. There are four shorter (2.98 Å) and four longer (3.02 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to two La and ten Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdLa2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.95–3.19 Å. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to three La and nine Cd atoms. Both Cd–Cd bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb23Cd4Rh7 by Materials Project

Tb23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Tb–Rh bond lengths are 2.82 Å. There are one shorter (3.57 Å) and one longer (3.58 Å) Tb–Cd bond lengths. In the second Tb site, Tb is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.87 Å) and one longer (2.94 Å) Tb–Rh bond lengths. In the third Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.79 Å) and one longer (2.82 Å) Tb–Rh bond lengths. Both Tb–Cd bond lengths are 3.56 Å. In the fourth Tb site, Tb is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are one shorter (2.83 Å) and two longer (2.85 Å) Tb–Rh bond lengths. There are two shorter (3.45 Å) and one longer (3.49 Å) Tb–Cd bond lengths. In the fifth Tb site, Tb is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Tb–Rh bond lengths are 3.54 Å. The Tb–Cd bond length is 3.28 Å. In the sixth Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Tb–Rh bond lengths are 2.84 Å. In the seventh Tb site, Tb is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.80 Å) and two longer (3.49 Å) Tb–Rh bond lengths. The Tb–Cd bond length is 3.30 Å. In the eighth Tb site, Tb is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.41 Å) and one longer (3.53 Å) Tb–Rh bond lengths. Both Tb–Cd bond lengths are 3.32 Å. In the ninth Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Tb–Rh bond lengths are 2.83 Å. All Tb–Cd bond lengths are 3.45 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Tb atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Tb atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Tb atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Tb and three equivalent Cd atoms to form distorted face-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.10 Å. In the second Cd site, Cd is bonded to nine Tb and three Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Cd4Ir7 by Materials Project

Pr23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both Pr–Ir bond lengths are 2.91 Å. There are one shorter (3.68 Å) and one longer (3.71 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three Ir atoms. There are two shorter (2.98 Å) and one longer (3.03 Å) Pr–Ir bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.87 Å) and one longer (2.92 Å) Pr–Ir bond lengths. Both Pr–Cd bond lengths are 3.66 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Pr–Ir bond lengths. There are two shorter (3.59 Å) and one longer (3.62 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both Pr–Ir bond lengths are 3.65 Å. The Pr–Cd bond length is 3.40 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Pr–Ir bond lengths are 2.96 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.91 Å) and two longer (3.64 Å) Pr–Ir bond lengths. The Pr–Cd bond length is 3.42 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.48 Å) and one longer (3.62 Å) Pr–Ir bond lengths. Both Pr–Cd bond lengths are 3.45 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Pr–Ir bond lengths are 2.93 Å. All Pr–Cd bond lengths are 3.60 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.20 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗