Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cd”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaCeCd2 by Materials Project

CaCeCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ca–Cd bond lengths are 3.31 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ce–Cd bond lengths are 3.31 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2RhAu by Materials Project

RhAuCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RhAuCd2 ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to two equivalent Cd atoms. Both Rh–Cd bond lengths are 2.65 Å. Au is bonded in a linear geometry to two equivalent Cd atoms. Both Au–Cd bond lengths are 2.68 Å. Cd is bonded in a linear geometry to one Rh and one Au atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrCd2 by Materials Project

BaSrCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaSrCd2 ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to two equivalent Cd atoms. Both Ba–Cd bond lengths are 3.81 Å. Sr is bonded in a linear geometry to two equivalent Cd atoms. Both Sr–Cd bond lengths are 3.72 Å. Cd is bonded in a linear geometry to one Ba and one Sr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2CdCu2 by Materials Project

Y2Cu2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are two shorter (2.88 Å) and four longer (2.93 Å) Y–Cu bond lengths. All Y–Cd bond lengths are 3.35 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Y, one Cu, and two equivalent Cd atoms. The Cu–Cu bond length is 2.51 Å. Both Cu–Cd bond lengths are 3.04 Å. Cd is bonded to eight equivalent Y and four equivalent Cu atoms to form a mixture of corner and face-sharing CdY8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2CdGe2 by Materials Project

Tm2CdGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to four equivalent Cd and six equivalent Ge atoms. All Tm–Cd bond lengths are 3.38 Å. There are two shorter (2.92 Å) and four longer (3.04 Å) Tm–Ge bond lengths. Cd is bonded to eight equivalent Tm and four equivalent Ge atoms to form a mixture of distorted face and corner-sharing CdTm8Ge4 cuboctahedra. All Cd–Ge bond lengths are 2.87 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Tm, two equivalent Cd, and one Ge atom. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgCd2 by Materials Project

LiMgCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Li–Cd bond lengths are 2.97 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Mg–Cd bond lengths are 2.97 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdIO4 by Materials Project

CdO4I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd is bonded to six O atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.38 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one I atom. The O–I bond length is 1.94 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one I atom. The O–I bond length is 1.99 Å. I is bonded in a distorted see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Cd5(P2O7)4 by Materials Project

Ca3Cd5(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.08 Å. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.37 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.35–2.75 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Cd2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Cd2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Cd2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCd2Ag by Materials Project

NaAgCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to six equivalent Ag and eight equivalent Cd atoms. All Na–Ag bond lengths are 3.52 Å. All Na–Cd bond lengths are 3.05 Å. Ag is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Cd atoms. All Ag–Cd bond lengths are 3.05 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2CdRh2 by Materials Project

Sm2Rh2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Rh and four equivalent Cd atoms. There are two shorter (2.88 Å) and four longer (3.00 Å) Sm–Rh bond lengths. All Sm–Cd bond lengths are 3.42 Å. Rh is bonded in a 9-coordinate geometry to six equivalent Sm and two equivalent Cd atoms. Both Rh–Cd bond lengths are 2.96 Å. Cd is bonded to eight equivalent Sm and four equivalent Rh atoms to form a mixture of distorted face and corner-sharing CdSm8Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCd2In by Materials Project

NaCd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Cd and six equivalent In atoms. All Na–Cd bond lengths are 3.19 Å. All Na–In bond lengths are 3.68 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent In atoms. All Cd–In bond lengths are 3.19 Å. In is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CdPt2 by Materials Project

Sr2Pt2Cd crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to six equivalent Pt and four equivalent Cd atoms. There are two shorter (3.23 Å) and four longer (3.25 Å) Sr–Pt bond lengths. There are two shorter (3.52 Å) and two longer (3.61 Å) Sr–Cd bond lengths. Pt is bonded in a 9-coordinate geometry to six equivalent Sr, one Pt, and two equivalent Cd atoms. The Pt–Pt bond length is 2.72 Å. Both Pt–Cd bond lengths are 2.82 Å. Cd is bonded to eight equivalent Sr and four equivalent Pt atoms to form a mixture of distorted edge and face-sharing CdSr8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCdNi4 by Materials Project

SmNi4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Cd atoms. All Sm–Ni bond lengths are 2.94 Å. All Sm–Cd bond lengths are 3.07 Å. Ni is bonded to three equivalent Sm, six equivalent Ni, and three equivalent Cd atoms to form a mixture of edge, corner, and face-sharing NiSm3Cd3Ni6 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.53 Å) Ni–Ni bond lengths. All Ni–Cd bond lengths are 2.94 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Sm and twelve equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Cd by Materials Project

Ce3Cd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Ce and four equivalent Cd atoms to form distorted CeCe8Cd4 cuboctahedra that share corners with twelve equivalent CeCe8Cd4 cuboctahedra, edges with eight equivalent CdCe12 cuboctahedra, edges with sixteen CeCe8Cd4 cuboctahedra, faces with four equivalent CdCe12 cuboctahedra, and faces with fourteen CeCe8Cd4 cuboctahedra. There are four shorter (3.36 Å) and four longer (3.41 Å) Ce–Ce bond lengths. All Ce–Cd bond lengths are 3.41 Å. In the second Ce site, Ce is bonded to eight equivalent Ce and four equivalent Cd atoms to form distorted CeCe8Cd4 cuboctahedra that share corners with four equivalent CeCe8Cd4 cuboctahedra, corners with eight equivalent CdCe12 cuboctahedra, edges with twenty-four CeCe8Cd4 cuboctahedra, faces with six equivalent CdCe12 cuboctahedra, and faces with twelve CeCe8Cd4 cuboctahedra. All Ce–Cd bond lengths are 3.36 Å. Cd is bonded to twelve Ce atoms to form CdCe12 cuboctahedra that share corners with four equivalent CdCe12 cuboctahedra, corners with eight equivalent CeCe8Cd4 cuboctahedra, edges with eight equivalent CdCe12 cuboctahedra, edges with sixteen equivalent CeCe8Cd4 cuboctahedra, faces with four equivalent CdCe12 cuboctahedra, and faces with fourteen CeCe8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCdGe by Materials Project

SrCdGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 11-coordinate geometry to six equivalent Cd and five equivalent Ge atoms. There are a spread of Sr–Cd bond distances ranging from 3.41–3.67 Å. There are a spread of Sr–Ge bond distances ranging from 3.28–3.35 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Sr and four equivalent Ge atoms. There are two shorter (2.85 Å) and two longer (2.95 Å) Cd–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to five equivalent Sr and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2CdCu2 by Materials Project

Ho2Cu2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are two shorter (2.86 Å) and four longer (2.91 Å) Ho–Cu bond lengths. All Ho–Cd bond lengths are 3.33 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ho, one Cu, and two equivalent Cd atoms. The Cu–Cu bond length is 2.51 Å. Both Cu–Cd bond lengths are 3.04 Å. Cd is bonded to eight equivalent Ho and four equivalent Cu atoms to form a mixture of corner and face-sharing CdHo8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CdAs2 by Materials Project

Ca2CdAs2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 trigonal bipyramids that share corners with two equivalent CaAs6 octahedra, corners with four CaAs5 square pyramids, corners with three CdAs4 tetrahedra, corners with four CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, edges with two CaAs5 square pyramids, edges with four CdAs4 tetrahedra, and edges with three CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ca–As bond distances ranging from 2.93–3.10 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share a cornercorner with one CaAs6 octahedra, corners with seven CaAs5 square pyramids, corners with three CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with four CaAs6 octahedra, edges with three CdAs4 tetrahedra, edges with three CaAs5 trigonal bipyramids, and a faceface with one CaAs5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ca–As bond distances ranging from 3.08–3.40 Å. In the third Ca2+ site, Ca2+ is bonded to five As3- atoms to form CaAs5 square pyramids that share corners with four CaAs6 octahedra, corners with five CdAs4 tetrahedra, corners with six CaAs5 trigonal bipyramids, edges with four CaAs5 square pyramids, an edgeedge with one CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ca–As bond distances ranging from 2.94–3.06 Å. In the fourth Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with six CaAs5 square pyramids, corners with six CdAs4 tetrahedra, corners with three CaAs5 trigonal bipyramids, edges with six CaAs6 octahedra, edges with three CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs5 square pyramid. There are a spread of Ca–As bond distances ranging from 3.06–3.32 Å. In the fifth Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 trigonal bipyramids that share corners with three CaAs6 octahedra, corners with five CaAs5 square pyramids, corners with two equivalent CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, an edgeedge with one CaAs5 square pyramid, edges with five CdAs4 tetrahedra, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Ca–As bond distances ranging from 3.04–3.18 Å. In the sixth Ca2+ site, Ca2+ is bonded to five As3- atoms to form CaAs5 square pyramids that share corners with six CaAs6 octahedra, corners with two equivalent CaAs5 square pyramids, corners with two equivalent CdAs4 tetrahedra, corners with three CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, edges with three CaAs5 square pyramids, edges with four CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Ca–As bond distances ranging from 2.96–3.05 Å. In the seventh Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 trigonal bipyramids that share a cornercorner with one CaAs6 octahedra, corners with seven CaAs5 square pyramids, corners with two equivalent CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with two equivalent CaAs6 octahedra, edges with two CaAs5 square pyramids, edges with four CdAs4 tetrahedra, and edges with three CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–As bond distances ranging from 2.94–3.20 Å. In the eighth Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 square pyramids that share corners with six CaAs6 octahedra, corners with six CdAs4 tetrahedra, corners with three CaAs5 trigonal bipyramids, edges with four CaAs5 square pyramids, an edgeedge with one CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ca–As bond distances ranging from 3.00–3.28 Å. In the ninth Ca2+ site, Ca2+ is bonded to six As3- atoms to form distorted CaAs6 octahedra that share a cornercorner with one CaAs6 octahedra, corners with eight CaAs5 square pyramids, corners with six CdAs4 tetrahedra, a cornercorner with one CaAs5 trigonal bipyramid, edges with four CaAs6 octahedra, an edgeedge with one CaAs5 square pyramid, edges with three CdAs4 tetrahedra, and faces with two CaAs5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ca–As bond distances ranging from 2.97–3.52 Å. In the tenth Ca2+ site, Ca2+ is bonded to five As3- atoms to form CaAs5 square pyramids that share corners with five CaAs6 octahedra, corners with two equivalent CaAs5 square pyramids, corners with four CdAs4 tetrahedra, corners with four CaAs5 trigonal bipyramids, edges with three CaAs5 square pyramids, edges with four CdAs4 tetrahedra, edges with two CaAs5 trigonal bipyramids, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are one shorter (2.95 Å) and four longer (3.02 Å) Ca–As bond lengths. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with two equivalent CaAs6 octahedra, corners with four CaAs5 square pyramids, corners with five CdAs4 tetrahedra, a cornercorner with one CaAs5 trigonal bipyramid, edges with three CaAs6 octahedra, an edgeedge with one CaAs5 square pyramid, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cd–As bond distances ranging from 2.67–2.81 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with two equivalent CaAs6 octahedra, corners with six CaAs5 square pyramids, corners with four CdAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, edges with three CaAs5 square pyramids, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cd–As bond distances ranging from 2.65–2.89 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with six CaAs6 octahedra, corners with five CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, edges with four CaAs5 square pyramids, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–68°. There are a spread of Cd–As bond distances ranging from 2.69–2.88 Å. In the fourth Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share a cornercorner with one CaAs6 octahedra, corners with five CaAs5 square pyramids, corners with six CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, and edges with five CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Cd–As bond distances ranging from 2.70–2.95 Å. In the fifth Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with four CaAs6 octahedra, corners with two equivalent CaAs5 square pyramids, corners with four CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with three CaAs6 octahedra, edges with two equivalent CaAs5 square pyramids, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–66°. There are a spread of Cd–As bond distances ranging from 2.70–3.05 Å. There are ten inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to three Ca2+ and three Cd2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Cd2+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to six Ca2+ and two Cd2+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to six Ca2+ and one Cd2+ atom. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to six Ca2+ and two Cd2+ atoms. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to six Ca2+ and three Cd2+ atoms. In the seventh As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Cd2+ atoms. In the eighth As3- site, As3- is bonded to six Ca2+ and one Cd2+ atom to form distorted AsCa6Cd pentagonal bipyramids that share corners with two equivalent AsCa5Cd2 pentagonal bipyramids, an edgeedge with one AsCa5Cd2 pentagonal bipyramid, and faces with two equivalent AsCa6Cd pentagonal bipyramids. In the ninth As3- site, As3- is bonded to five Ca2+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing AsCa5Cd2 pentagonal bipyramids. In the tenth As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5CdCu2 by Materials Project

Yb5Cu2Cd crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Cu and two equivalent Cd atoms. All Yb–Cu bond lengths are 3.11 Å. Both Yb–Cd bond lengths are 3.60 Å. In the second Yb site, Yb is bonded to three equivalent Cu and two equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing YbCd2Cu3 trigonal bipyramids. There are two shorter (2.99 Å) and one longer (3.08 Å) Yb–Cu bond lengths. Both Yb–Cd bond lengths are 3.32 Å. Cu is bonded in a 9-coordinate geometry to eight Yb and one Cu atom. The Cu–Cu bond length is 2.59 Å. Cd is bonded in a 10-coordinate geometry to ten Yb atoms.

36 MATERIALS SCIENCE↗