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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InCu2 by Materials Project

Cu2In 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 in a 8-coordinate geometry to eight Cu and six equivalent In atoms. There are two shorter (2.68 Å) and six longer (2.90 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.90 Å. In the second Cu site, Cu is bonded to six equivalent Cu and five equivalent In atoms to form a mixture of distorted face and corner-sharing CuIn5Cu6 trigonal bipyramids. There are three shorter (2.57 Å) and two longer (2.68 Å) Cu–In bond lengths. In is bonded in a 5-coordinate geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Cu7 by Materials Project

Cu7In3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four In atoms to form corner-sharing CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.66 Å. There are two shorter (2.70 Å) and two longer (2.79 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to eight Cu and four In atoms to form CuIn4Cu8 cuboctahedra that share corners with two equivalent CuIn4Cu8 cuboctahedra and faces with two equivalent CuIn5Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.69 Å. There are two shorter (2.68 Å) and two longer (2.75 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to eight Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.91 Å. There are a spread of Cu–In bond distances ranging from 2.74–3.07 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.62–2.82 Å. There are a spread of Cu–In bond distances ranging from 2.73–3.03 Å. In the fifth Cu site, Cu is bonded to seven Cu and five In atoms to form distorted CuIn5Cu7 cuboctahedra that share corners with two equivalent CuIn4Cu8 cuboctahedra, an edgeedge with one CuIn5Cu7 cuboctahedra, and a faceface with one CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.71 Å. There are a spread of Cu–In bond distances ranging from 2.72–2.95 Å. In the sixth Cu site, Cu is bonded in a 3-coordinate geometry to eight Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–3.01 Å. There are a spread of Cu–In bond distances ranging from 2.72–3.12 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to seven Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–3.11 Å. There are a spread of Cu–In bond distances ranging from 2.67–2.90 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and four In atoms. There are a spread of Cu–Cu bond distances ranging from 2.60–3.12 Å. There are a spread of Cu–In bond distances ranging from 2.65–2.93 Å. In the ninth Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and four In atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.70 Å. There are a spread of Cu–In bond distances ranging from 2.77–2.97 Å. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.95 Å. There are a spread of Cu–In bond distances ranging from 2.70–2.97 Å. In the eleventh Cu site, Cu is bonded in a 4-coordinate geometry to nine Cu and four In atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.66–2.90 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to eight Cu and four In atoms. The Cu–Cu bond length is 2.57 Å. There are a spread of Cu–In bond distances ranging from 2.79–2.90 Å. In the thirteenth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five In atoms. There are a spread of Cu–In bond distances ranging from 2.61–2.83 Å. In the fourteenth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five In atoms. There are a spread of Cu–In bond distances ranging from 2.63–2.76 Å. In the fifteenth Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and four In atoms. There are a spread of Cu–In bond distances ranging from 2.80–2.93 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eleven Cu and one In atom. The In–In bond length is 3.13 Å. In the second In site, In is bonded in a 9-coordinate geometry to eleven Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to eleven Cu atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to eleven Cu atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to eleven Cu atoms. In the sixth In site, In is bonded in a 11-coordinate geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In7Cu10 by Materials Project

Cu10In7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to seven Cu and four In atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.72 Å. There are three shorter (2.73 Å) and one longer (2.76 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to six Cu and six In atoms to form corner-sharing CuIn6Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.78 Å. There are a spread of Cu–In bond distances ranging from 2.90–3.04 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six In atoms. There are two shorter (2.75 Å) and two longer (2.76 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.68–2.70 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five In atoms. There are one shorter (2.66 Å) and two longer (2.77 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.63–2.86 Å. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to five Cu and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–2.78 Å. There are a spread of Cu–In bond distances ranging from 2.64–3.11 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to five Cu and six In atoms. The Cu–Cu bond length is 2.67 Å. There are a spread of Cu–In bond distances ranging from 2.66–3.02 Å. In the seventh Cu site, Cu is bonded in a 11-coordinate geometry to five Cu and six In atoms. The Cu–Cu bond length is 2.70 Å. There are a spread of Cu–In bond distances ranging from 2.71–2.85 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to seven Cu and one In atom. The In–In bond length is 3.10 Å. In the second In site, In is bonded in a 8-coordinate geometry to eight Cu atoms. In the third In site, In is bonded in a 9-coordinate geometry to eight Cu and one In atom. In the fourth In site, In is bonded in a 11-coordinate geometry to ten Cu and one In atom. The In–In bond length is 3.10 Å. In the fifth In site, In is bonded in a 8-coordinate geometry to eight Cu and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Cu by Materials Project

CuIn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two CuIn3 ribbons oriented in the (0, 0, 1) direction. Cu is bonded in a 6-coordinate geometry to six equivalent In atoms. All Cu–In bond lengths are 2.90 Å. In is bonded in a 2-coordinate geometry to two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCu by Materials Project

CuIn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cu is bonded in a body-centered cubic geometry to two equivalent Cu and six equivalent In atoms. Both Cu–Cu bond lengths are 2.54 Å. All Cu–In bond lengths are 2.73 Å. In is bonded in a 6-coordinate geometry to six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Cu by Materials Project

CuIn2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu is bonded in a 3-coordinate geometry to nine In atoms. There are three shorter (2.71 Å) and six longer (3.21 Å) Cu–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a trigonal planar geometry to three equivalent Cu and six equivalent In atoms. All In–In bond lengths are 3.21 Å. In the second In site, In is bonded in a 12-coordinate geometry to six equivalent Cu and eight In atoms. Both In–In bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗