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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(CuGe)2 by Materials Project

YCu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All Y–Cu bond lengths are 3.29 Å. All Y–Ge bond lengths are 3.12 Å. Cu is bonded to four equivalent Y and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing CuY4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuGeI3 by Materials Project

CuGeI3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cu1+ is bonded in a 4-coordinate geometry to four equivalent I1- atoms. All Cu–I bond lengths are 3.30 Å. Ge2+ is bonded to six I1- atoms to form corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are two shorter (2.75 Å) and four longer (3.05 Å) Ge–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Ge2+ atoms. In the second I1- site, I1- is bonded to two equivalent Cu1+ and two equivalent Ge2+ atoms to form a mixture of distorted edge and corner-sharing ICu2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCuGe by Materials Project

YCuGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing YCu6Ge6 cuboctahedra. There are a spread of Y–Cu bond distances ranging from 3.02–3.08 Å. There are a spread of Y–Ge bond distances ranging from 3.04–3.30 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.49 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCuGe by Materials Project

YCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of face and edge-sharing YCu6Ge6 cuboctahedra. All Y–Cu bond lengths are 3.07 Å. All Y–Ge bond lengths are 3.07 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuGeI3 by Materials Project

CuGeI3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to five I1- atoms to form distorted edge-sharing CuI5 square pyramids. There are a spread of Cu–I bond distances ranging from 2.67–3.09 Å. Ge2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ge–I bond distances ranging from 2.83–3.45 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Cu1+ and two equivalent Ge2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cu1+ and two equivalent Ge2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2CuGe6 by Materials Project

Y2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Y–Ge bond distances ranging from 3.00–3.14 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four equivalent Cu and ten Ge atoms. All Y–Cu bond lengths are 3.11 Å. There are a spread of Y–Ge bond distances ranging from 3.11–3.36 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.32–2.42 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Cu, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.89 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Y and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Y, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. The Ge–Ge bond length is 2.48 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Cu, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2GeI6 by Materials Project

(Cu)2GeI6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight copper molecules and four GeI6 clusters. In each GeI6 cluster, Ge4+ is bonded in an octahedral geometry to six equivalent I1- atoms. All Ge–I bond lengths are 2.73 Å. I1- is bonded in a single-bond geometry to one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(CuGe)4 by Materials Project

Y3(CuGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to six Ge atoms to form distorted edge-sharing YGe6 octahedra. There are four shorter (2.95 Å) and two longer (3.02 Å) Y–Ge bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.01 Å) and two longer (3.08 Å) Y–Cu bond lengths. There are two shorter (3.02 Å) and four longer (3.06 Å) Y–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Y, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.50–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Y and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗