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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CdCu2 by Materials Project

Cu2Cd is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Cu and six equivalent Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.49 Å. All Cu–Cd bond lengths are 2.97 Å. In the second Cu site, Cu is bonded to six Cu and six equivalent Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.57 Å) Cu–Cu bond lengths. There are two shorter (2.88 Å) and four longer (2.95 Å) Cu–Cd bond lengths. Cd is bonded in a 12-coordinate geometry to twelve Cu and four equivalent Cd atoms. There are one shorter (3.02 Å) and three longer (3.09 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdCu2(BO3)2 by Materials Project

Cu2CdB2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.65 Å. Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.56 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, two equivalent Cd2+, and one B3+ atom. In the third O2- site, O2- is bonded to two Cu2+ and two equivalent Cd2+ atoms to form distorted corner-sharing OCd2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Cd2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one Cd2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdCu2 by Materials Project

Cu2Cd is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Cu and six Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.56 Å. There are two shorter (2.90 Å) and four longer (2.95 Å) Cu–Cd bond lengths. In the second Cu site, Cu is bonded to six Cu and six Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. There are three shorter (2.95 Å) and three longer (2.96 Å) Cu–Cd bond lengths. In the third Cu site, Cu is bonded to six Cu and six Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. There are two shorter (2.91 Å) and four longer (2.95 Å) Cu–Cd bond lengths. There are six inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.91 Å. There are one shorter (3.04 Å) and three longer (3.08 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.96 Å. There are one shorter (3.05 Å) and three longer (3.08 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. There are three shorter (2.91 Å) and nine longer (2.95 Å) Cd–Cu bond lengths. There are one shorter (3.04 Å) and three longer (3.08 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cd bond lengths are 3.08 Å. In the fifth Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.95 Å. In the sixth Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdCu2(SO4)2 by Materials Project

Cu2Cd(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.18 Å. Cd2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.11–2.52 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.51 Å) and one longer (1.52 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Cd2+, and one S6+ atom.

36 MATERIALS SCIENCE↗