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DOE OSTI2020

Materials Data on Cd9(InSe2)20 by Materials Project

Cd9(InSe2)20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form distorted CdSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with three InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.64–3.17 Å. In the second Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form distorted CdSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with four InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.63–3.28 Å. In the third Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form distorted CdSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with three InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.64–3.17 Å. In the fourth Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with two InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.74–2.87 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five Se+1.85- atoms. There are a spread of Cd–Se bond distances ranging from 2.63–3.35 Å. In the sixth Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with four InSe5 trigonal bipyramids, and edges with three InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.71–2.88 Å. In the seventh Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with four InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.73–2.87 Å. In the eighth Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with four InSe5 trigonal bipyramids, and edges with three InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.69–2.89 Å. In the ninth Cd2+ site, Cd2+ is bonded to five Se+1.85- atoms to form CdSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with four InSe5 trigonal bipyramids, and edges with four InSe5 trigonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.72–2.88 Å. There are twenty inequivalent In+2.80+ sites. In the first In+2.80+ site, In+2.80+ is bonded in a 5-coordinate geometry to five Se+1.85- atoms. There are a spread of In–Se bond distances ranging from 2.66–3.30 Å. In the second In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.64–3.06 Å. In the third In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.13 Å. In the fourth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.05 Å. In the fifth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.67–3.09 Å. In the sixth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.06 Å. In the seventh In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–3.04 Å. In the eighth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.06 Å. In the ninth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.66–3.02 Å. In the tenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.62–3.11 Å. In the eleventh In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–3.07 Å. In the twelfth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.63–3.03 Å. In the thirteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.65–2.99 Å. In the fourteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–3.02 Å. In the fifteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–3.00 Å. In the sixteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share a cornercorner with one CdSe5 trigonal bipyramid, corners with seven InSe5 trigonal bipyramids, and edges with two CdSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–3.01 Å. In the seventeenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.65–3.09 Å. In the eighteenth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with eight InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.66–3.09 Å. In the nineteenth In+2.80+ site, In+2.80+ is bonded in a 5-coordinate geometry to five Se+1.85- atoms. There are a spread of In–Se bond distances ranging from 2.66–3.28 Å. In the twentieth In+2.80+ site, In+2.80+ is bonded to five Se+1.85- atoms to form distorted InSe5 trigonal bipyramids that share corners with two CdSe5 trigonal bipyramids, corners with six InSe5 trigonal bipyramids, and an edgeedge with one CdSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.65–3.02 Å. There are forty inequivalent Se+1.85- sites. In the first Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share a cornercorner with one SeCd2In2 tetrahedra and corners with four SeCdIn3 trigonal pyramids. In the second Se+1.85- site, Se+1.85- is bonded in a 4-coordinate geometry to one Cd2+ and three In+2.80+ atoms. In the third Se+1.85- site, Se+1.85- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two In+2.80+ atoms. In the fourth Se+1.85- site, Se+1.85- is bonded in a 3-coordinate geometry to three In+2.80+ atoms. In the fifth Se+1.85- site, Se+1.85- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two In+2.80+ atoms. In the sixth Se+1.85- site, Se+1.85- is bonded in a 4-coordinate geometry to one Cd2+ and three In+2.80+ atoms. In the seventh Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share a cornercorner with one SeCd2In2 tetrahedra, corners with six SeCdIn3 trigonal pyramids, and an edgeedge with one SeCd2In2 tetrahedra. In the eighth Se+1.85- site, Se+1.85- is bonded in a 4-coordinate geometry to two Cd2+ and two In+2.80+ atoms. In the ninth Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share corners with two SeCd2In2 tetrahedra and corners with six SeCdIn3 trigonal pyramids. In the tenth Se+1.85- site, Se+1.85- is bonded to two Cd2+ and two In+2.80+ atoms to form a mixture of edge and corner-sharing SeCd2In2 tetrahedra. In the eleventh Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share a cornercorner with one SeCd2In2 tetrahedra, corners with six SeCdIn3 trigonal pyramids, and an edgeedge with one SeCd2In2 tetrahedra. In the twelfth Se+1.85- site, Se+1.85- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two In+2.80+ atoms. In the thirteenth Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share corners with two SeCd2In2 tetrahedra and corners with six SeCdIn3 trigonal pyramids. In the fourteenth Se+1.85- site, Se+1.85- is bonded in a distorted T-shaped geometry to one Cd2+ and two In+2.80+ atoms. In the fifteenth Se+1.85- site, Se+1.85- is bonded to one Cd2+ and three In+2.80+ atoms to form distorted SeCdIn3 trigonal pyramids that share a cornercorner with one SeCd2In2 tetrahedra, corners with seven SeCdIn3 trigonal pyramids, and an edgeedge with one SeCd2In2 tetrahedra. In the sixteenth Se+1.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdBiO3 by Materials Project

CdBiO3 is Ilmenite structured and crystallizes in the trigonal R3 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 nine BiO6 octahedra, edges with three equivalent CdO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are three shorter (2.26 Å) and three longer (2.51 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with nine BiO6 octahedra, edges with three equivalent CdO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are three shorter (2.35 Å) and three longer (2.46 Å) Cd–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form distorted BiO6 octahedra that share corners with three equivalent CdO6 octahedra, corners with six equivalent CdO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are three shorter (2.35 Å) and three longer (2.41 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent CdO6 octahedra, corners with three equivalent CdO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–45°. There are three shorter (2.17 Å) and three longer (2.19 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two Cd and two Bi atoms to form a mixture of distorted edge and corner-sharing OCd2Bi2 trigonal pyramids. In the second O site, O is bonded in a distorted see-saw-like geometry to two Cd and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CdSn by Materials Project

Mg6CdSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Sn atoms to form distorted MgMg8Cd2Sn2 cuboctahedra that share corners with four equivalent SnMg10Cd2 cuboctahedra, corners with ten equivalent MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent SnMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Sn2 cuboctahedra, edges with ten MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.23 Å. Both Mg–Cd bond lengths are 3.13 Å. There are one shorter (3.18 Å) and one longer (3.23 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a distorted linear geometry to ten Mg and two equivalent Sn atoms. There are four shorter (3.17 Å) and two longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Sn atoms to form distorted MgMg8Cd2Sn2 cuboctahedra that share corners with four equivalent CdMg10Sn2 cuboctahedra, corners with fourteen MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with four equivalent SnMg10Cd2 cuboctahedra, edges with eight MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. There are one shorter (3.08 Å) and one longer (3.32 Å) Mg–Cd bond lengths. Both Mg–Sn bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent CdMg10Sn2 cuboctahedra, corners with fourteen MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with twelve MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with six equivalent SnMg10Cd2 cuboctahedra, and faces with ten MgMg8Cd2Sn2 cuboctahedra. Both Mg–Cd bond lengths are 3.13 Å. Cd is bonded to ten Mg and two equivalent Sn atoms to form CdMg10Sn2 cuboctahedra that share corners with six equivalent CdMg10Sn2 cuboctahedra, corners with twelve MgMg8Cd2Sn2 cuboctahedra, edges with four equivalent SnMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with ten MgMg8Cd2Sn2 cuboctahedra. Both Cd–Sn bond lengths are 3.31 Å. Sn is bonded to ten Mg and two equivalent Cd atoms to form SnMg10Cd2 cuboctahedra that share corners with six equivalent SnMg10Cd2 cuboctahedra, corners with eight equivalent MgMg8Cd2Sn2 cuboctahedra, edges with four equivalent CdMg10Sn2 cuboctahedra, edges with twelve MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCdGa by Materials Project

ErCdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Cd and five Ga atoms. There are two shorter (3.24 Å) and four longer (3.45 Å) Er–Cd bond lengths. There are one shorter (3.06 Å) and four longer (3.08 Å) Er–Ga bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Er, two equivalent Cd, and four Ga atoms. Both Cd–Cd bond lengths are 3.11 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Cd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Er and six equivalent Cd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Cd by Materials Project

Mg14CeCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CdCe2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCeMg10Cd cuboctahedra, faces with two equivalent CeMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.24 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Cd2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCeMg10Cd cuboctahedra, faces with two equivalent CdCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.24 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Cd atoms to form distorted MgCe2Mg8Cd2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Cd2 cuboctahedra, faces with two equivalent CeMg10Cd2 cuboctahedra, faces with two equivalent CdCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.29 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Mg–Ce bond lengths. There are one shorter (3.18 Å) and one longer (3.30 Å) Mg–Cd bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Cd2 cuboctahedra, corners with four equivalent CdCe2Mg10 cuboctahedra, corners with ten MgCe2Mg8Cd2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Ce, and one Cd atom to form distorted MgCeMg10Cd cuboctahedra that share corners with eighteen MgCeMg10Cd cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CeMg10Cd2 cuboctahedra, a faceface with one CdCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.26 Å. The Mg–Ce bond length is 3.22 Å. The Mg–Cd bond length is 3.19 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Ce atom to form MgCeMg11 cuboctahedra that share corners with eighteen MgCeMg10Cd cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CeMg10Cd2 cuboctahedra, faces with three equivalent CdCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. The Mg–Ce bond length is 3.22 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgCeMg10Cd cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CdCe2Mg10 cuboctahedra, faces with three equivalent CeMg10Cd2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Cd bond length is 3.18 Å. Ce is bonded to ten Mg and two equivalent Cd atoms to form CeMg10Cd2 cuboctahedra that share corners with six equivalent CeMg10Cd2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with sixteen MgCeMg10Cd cuboctahedra, faces with two equivalent CdCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Ce–Cd bond lengths are 3.23 Å. Cd is bonded to ten Mg and two equivalent Ce atoms to form CdCe2Mg10 cuboctahedra that share corners with six equivalent CdCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with sixteen MgCeMg10Cd cuboctahedra, faces with two equivalent CeMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCdGa by Materials Project

PrCdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to six equivalent Cd and five Ga atoms. There are two shorter (3.37 Å) and four longer (3.56 Å) Pr–Cd bond lengths. There are one shorter (3.16 Å) and four longer (3.19 Å) Pr–Ga bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Pr, two equivalent Cd, and four Ga atoms. Both Cd–Cd bond lengths are 3.21 Å. There are two shorter (2.89 Å) and two longer (2.92 Å) Cd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Cd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Cd by Materials Project

Mg16CdAl12 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Cd, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.17 Å. The Mg–Cd bond length is 3.56 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.16 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Cd, and twelve Al atoms. All Mg–Mg bond lengths are 3.16 Å. The Mg–Cd bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 3.20–3.23 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Cd, and five Al atoms. There are two shorter (3.15 Å) and two longer (3.19 Å) Mg–Mg bond lengths. The Mg–Cd bond length is 3.02 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.22 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.16 Å. Cd is bonded in a 10-coordinate geometry to seven Mg and six equivalent Al atoms. All Cd–Al bond lengths are 3.10 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Cd, and three Al atoms. There are one shorter (2.73 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCdC6O17 by Materials Project

HfCdC6O17 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four HfCdC6O17 sheets oriented in the (0, 1, 0) direction. Hf is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.94 Å. Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.38–2.52 Å. There are six inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Hf and one O atom. The O–O bond length is 1.23 Å. 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 distorted bent 120 degrees geometry to one Hf and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCdGe by Materials Project

YbCdGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 5-coordinate geometry to six equivalent Cd and five Ge atoms. There are two shorter (3.24 Å) and four longer (3.49 Å) Yb–Cd bond lengths. There are one shorter (3.08 Å) and four longer (3.12 Å) Yb–Ge bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Yb, two equivalent Cd, and four Ge atoms. Both Cd–Cd bond lengths are 3.23 Å. There are two shorter (2.76 Å) and two longer (2.90 Å) Cd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Cd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCdGa by Materials Project

SmCdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to six equivalent Cd and five Ga atoms. There are two shorter (3.31 Å) and four longer (3.51 Å) Sm–Cd bond lengths. There are one shorter (3.12 Å) and four longer (3.14 Å) Sm–Ga bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Sm, two equivalent Cd, and four Ga atoms. Both Cd–Cd bond lengths are 3.18 Å. There are two shorter (2.83 Å) and two longer (2.88 Å) Cd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Cd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2CdPd3 by Materials Project

Yb2Pd3Cd is Heusler-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.89 Å) and six longer (2.93 Å) Yb–Pd bond lengths. In the second Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.83–3.09 Å. In the third Yb site, Yb is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.95 Å) and six longer (2.96 Å) Yb–Pd bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Yb and four equivalent Cd atoms. There are one shorter (2.86 Å) and three longer (2.96 Å) Pd–Cd bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to seven Yb and one Cd atom. The Pd–Cd bond length is 2.90 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to five Yb and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.94 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to seven Yb and one Cd atom. The Pd–Cd bond length is 2.90 Å. Cd is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCdSn by Materials Project

YbCdSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 5-coordinate geometry to six equivalent Cd and five Sn atoms. There are two shorter (3.40 Å) and four longer (3.68 Å) Yb–Cd bond lengths. There are one shorter (3.26 Å) and four longer (3.27 Å) Yb–Sn bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Yb, two equivalent Cd, and four Sn atoms. Both Cd–Cd bond lengths are 3.36 Å. There are two shorter (2.91 Å) and two longer (3.04 Å) Cd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Yb and six equivalent Cd atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCdGa by Materials Project

DyCdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to six equivalent Cd and five Ga atoms. There are two shorter (3.25 Å) and four longer (3.46 Å) Dy–Cd bond lengths. There are one shorter (3.07 Å) and four longer (3.09 Å) Dy–Ga bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Dy, two equivalent Cd, and four Ga atoms. Both Cd–Cd bond lengths are 3.11 Å. There are two shorter (2.79 Å) and two longer (2.84 Å) Cd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Cd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdIO9 by Materials Project

CdO9I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CdO9I sheet oriented in the (1, 0, 0) direction. Cd is bonded to eight O atoms to form distorted CdO8 hexagonal bipyramids that share an edgeedge with one CdO8 hexagonal bipyramid and edges with two equivalent IO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.32–2.54 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Cd atoms. In the second O site, O is bonded in a single-bond geometry to one Cd atom. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.88 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cd atom. In the fifth O site, O is bonded in a water-like geometry to one Cd and one I atom. The O–I bond length is 1.93 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cd and one I atom. The O–I bond length is 1.93 Å. In the seventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.90 Å. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Cd and one I atom. The O–I bond length is 1.90 Å. In the ninth O site, O is bonded in a water-like geometry to one Cd and one I atom. The O–I bond length is 1.86 Å. I is bonded to six O atoms to form IO6 octahedra that share edges with two equivalent CdO8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2BO4 by Materials Project

Cd2BO4 crystallizes in the cubic Fd-3 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 eight equivalent CdO6 octahedra, corners with two equivalent OCd3O tetrahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 66–78°. There are a spread of Cd–O bond distances ranging from 2.33–2.45 Å. In the second Cd site, Cd is bonded to six equivalent O atoms to form distorted edge-sharing CdO6 octahedra. All Cd–O bond lengths are 2.34 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cd and one B atom. In the second O site, O is bonded to three equivalent Cd and one O atom to form OCd3O tetrahedra that share corners with three equivalent CdO6 octahedra and corners with three equivalent OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 75°. The O–O bond length is 1.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCdGa by Materials Project

NdCdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to six equivalent Cd and five Ga atoms. There are two shorter (3.35 Å) and four longer (3.55 Å) Nd–Cd bond lengths. There are one shorter (3.15 Å) and four longer (3.17 Å) Nd–Ga bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Nd, two equivalent Cd, and four Ga atoms. Both Cd–Cd bond lengths are 3.20 Å. There are two shorter (2.88 Å) and two longer (2.91 Å) Cd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Cd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Cd3Au by Materials Project

Ca4AuCd3 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to four equivalent Au and four equivalent Cd atoms. All Ca–Au bond lengths are 3.24 Å. All Ca–Cd bond lengths are 3.34 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight Cd atoms. There are four shorter (3.29 Å) and four longer (3.30 Å) Ca–Cd bond lengths. Au is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a body-centered cubic geometry to eight Ca atoms. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Zn3Cd by Materials Project

Sr2CdZn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Cd and nine Zn atoms. There are one shorter (3.42 Å) and two longer (3.58 Å) Sr–Cd bond lengths. There are a spread of Sr–Zn bond distances ranging from 3.29–3.56 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Cd and nine Zn atoms. There are two shorter (3.34 Å) and one longer (3.37 Å) Sr–Cd bond lengths. There are a spread of Sr–Zn bond distances ranging from 3.30–3.64 Å. Cd is bonded in a 10-coordinate geometry to six Sr and four Zn atoms. There are a spread of Cd–Zn bond distances ranging from 2.85–3.00 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, one Cd, and three Zn atoms. There are two shorter (2.77 Å) and one longer (2.90 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, two equivalent Cd, and two Zn atoms. The Zn–Zn bond length is 2.72 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, one Cd, and three Zn atoms.

36 MATERIALS SCIENCE↗