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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbCu5Sn by Materials Project

YbCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Yb–Cu bond distances ranging from 2.91–3.32 Å. There are a spread of Yb–Sn bond distances ranging from 3.25–3.40 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Yb, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuYb3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.60 Å. Both Cu–Sn bond lengths are 2.81 Å. In the second Cu site, Cu is bonded to three equivalent Yb, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuYb3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.55 Å. Both Cu–Sn bond lengths are 2.77 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Yb, six Cu, and one Sn atom. The Cu–Cu bond length is 3.02 Å. The Cu–Sn bond length is 2.77 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Yb, five Cu, and three equivalent Sn atoms. There are one shorter (2.61 Å) and two longer (3.04 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Yb and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Precise ${dd}$ excitations and commensurate intersite Coulomb interactions in the dissimilar cuprates YBa 2 Cu 3 O 7–y and La 2–x Sr x CuO 4

Using high-resolution extreme ultraviolet resonant inelastic X-ray scattering (EUVRIXS) spectroscopy at Cu M-edge, we observed the doping dependent spectral shifts of inter-orbital (${dd}$) excitations of YBa 2 Cu 3 O 7-y and La 2-x Sr x CuO 4 . With increasing hole doping level from undoped to optimally doped superconducting compositions, the leading edge of ${dd}$ excitations is found to shift towards lower energy loss in a roughly linear trend that is irrespective to the cuprate species. The magnitude of energy shift can be explained by including a 0.15 eV Coulomb attraction between Cu 3d(x 2 -y 2 ) electrons and the doped holes on the surrounding oxygens in the atomic multiplet calculations. Finally, the consistent energy shift between distinct cuprate families suggests that this inter-site Coulomb interaction energy scale is relatively material-independent, and provides an important reference point for understanding charge density wave phenomena in the cuprate phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Mg2Cu2CO11 by Materials Project

Mg2Cu2CO11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.42 Å. Cu is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.66 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Mg, one Cu, and one O atom. The O–O bond length is 1.52 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Mg, one Cu, and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cu and one C atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Mg, one Cu, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Cu and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu18S11 by Materials Project

Cu18S11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Cu+1.22+ sites. In the first Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.24–2.70 Å. In the second Cu+1.22+ site, Cu+1.22+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–2.64 Å. In the third Cu+1.22+ site, Cu+1.22+ is bonded in a 2-coordinate geometry to two equivalent S2- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. In the fourth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form distorted corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.57 Å. In the fifth Cu+1.22+ site, Cu+1.22+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–2.92 Å. In the sixth Cu+1.22+ site, Cu+1.22+ is bonded in a 1-coordinate geometry to three equivalent S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.66 Å. In the seventh Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form distorted corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.48 Å. In the eighth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the ninth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.45 Å. In the tenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.38 Å. In the eleventh Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.44 Å. In the twelfth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.44 Å. In the thirteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.39 Å. In the fourteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.41–2.54 Å. In the fifteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.40 Å. In the sixteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.55 Å. In the seventeenth Cu+1.22+ site, Cu+1.22+ is bonded in a 12-coordinate geometry to three equivalent S2- atoms. There are a spread of Cu–S bond distances ranging from 2.57–2.62 Å. In the eighteenth Cu+1.22+ site, Cu+1.22+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) Cu–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.22+ atoms. In the second S2- site, S2- is bonded to four Cu+1.22+ atoms to form corner-sharing SCu4 trigonal pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.22+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.22+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Cu+1.22+ atoms. In the sixth S2- site, S2- is bonded to four Cu+1.22+ atoms to form distorted corner-sharing SCu4 tetrahedra. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.22+ atoms. In the eighth S2- site, S2- is bonded to four Cu+1.22+ atoms to form corner-sharing SCu4 tetrahedra. In the ninth S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.22+ atoms. In the tenth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.22+ atoms. In the eleventh S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.22+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5(Cu7Se5)2 by Materials Project

Tl5Cu14Se10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Cu+1.07+ sites. In the first Cu+1.07+ site, Cu+1.07+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the second Cu+1.07+ site, Cu+1.07+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Cu–Se bond lengths. In the third Cu+1.07+ site, Cu+1.07+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.38 Å) and two longer (2.51 Å) Cu–Se bond lengths. In the fourth Cu+1.07+ site, Cu+1.07+ is bonded to four Se2- atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.69 Å. In the fifth Cu+1.07+ site, Cu+1.07+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.76 Å. In the sixth Cu+1.07+ site, Cu+1.07+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.58 Å. In the seventh Cu+1.07+ site, Cu+1.07+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.54 Å) Cu–Se bond lengths. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.34–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.37 Å) and four longer (3.47 Å) Tl–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to six Cu+1.07+ and three Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 9-coordinate geometry to six Cu+1.07+ and three Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

To grind or not to grind? The influence of mechanical and thermal treatments on the $\mathrm{Cu/Zn}$ disorder in $\mathrm{Cu}$ 2 $\mathrm{ZnSn}$($\mathrm{S}$ x $\mathrm{Se}$ 1-x ) 4 monograins

We report that Kesterite-type based thin film solar cell technologies are mainly based on polycrystalline absorber layers. A promising low cost alternative technology uses Cu 2 ZnSn(S x Se 1-x ) 4 (CZTSSe) monograins (single crystals of 20–100 μm size) which are fixed in a polymer matrix to form a flexible solar cell. The Cu/Zn disorder is discussed as a possible reason for band tailing causing voltage losses limiting the efficiency of CZTSSe-based devices. The experimental determination of the order parameter Q which is a quantitative measure of Cu/Zn disorder, requires a differentiation between the isoelectronic cations Cu + and Zn 2+ . An in-depth analysis of neutron diffraction data allows the determination of type and concentration of intrinsic point defects including a distinction between Cu and Zn. Neutron diffraction requires large sample volumes, thus monograins offer the unique possibility to correlate structural disorder in CZTSSe with device performance parameters. In this study we tackle the influence of grinding the monograins on stoichiometry deviations, the Cu/Zn disorder as well as intrinsic point defects and optoelectronic properties of CZTSSe monograins. Moreover, an easy methodology based on Raman scattering spectroscopy is proposed for the assessment of Cu/Zn disorder in the CZTSSe compounds.

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on Y5Mg16Cu5 by Materials Project

Y5Cu5Mg16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.81 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Cu bond length is 2.81 Å. In the third Mg site, Mg is bonded in a water-like geometry to one Mg and two equivalent Cu atoms. The Mg–Mg bond length is 3.22 Å. Both Mg–Cu bond lengths are 2.71 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg and one Cu atom. There are two shorter (3.19 Å) and one longer (3.28 Å) Mg–Mg bond lengths. The Mg–Cu bond length is 2.80 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.75–2.85 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted face-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.38 Å. The Mg–Y bond length is 3.78 Å. In the eighth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg and one Cu atom. The Mg–Cu bond length is 2.78 Å. In the ninth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.99 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to one Mg and four Cu atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.98 Å) and four longer (3.01 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Tl5Cu3O19 by Materials Project

Ba3Sr5Cu3Tl5O19 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.89 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.90 Å. There are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.77 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.76 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.51 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one TlO5 trigonal bipyramid, and corners with two equivalent TlO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–O bond distances ranging from 1.89–2.67 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.54 Å. There are five inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.42 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded to four O2- atoms to form distorted TlO4 trigonal pyramids that share corners with two equivalent CuO6 octahedra, corners with two equivalent TlO6 octahedra, corners with two equivalent TlO4 trigonal pyramids, and an edgeedge with one TlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are two shorter (2.10 Å) and two longer (2.42 Å) Tl–O bond lengths. In the third Tl3+ site, Tl3+ is bonded to five O2- atoms to form TlO5 trigonal bipyramids that share a cornercorner with one CuO6 octahedra and corners with four TlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tl–O bond distances ranging from 2.22–2.39 Å. In the fourth Tl3+ site, Tl3+ is bonded to five O2- atoms to form corner-sharing TlO5 trigonal bipyramids. There are a spread of Tl–O bond distances ranging from 2.23–2.39 Å. In the fifth Tl3+ site, Tl3+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with two equivalent TlO4 trigonal pyramids, edges with two equivalent TlO6 octahedra, and an edgeedge with one TlO4 trigonal pyramid. There are a spread of Tl–O bond distances ranging from 2.04–2.85 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Cu+2.33+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Cu+2.33+, and one Tl3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Cu+2.33+, and one Tl3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+2.33+, and one Tl3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Cu+2.33+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Sr2+, and two equivalent Cu+2.33+ atoms. In the ninth O2- site, O2- is bonded to one Ba2+, one Sr2+, and four Tl3+ atoms to form OBaSrTl4 octahedra that share corners with six OBa2Tl4 octahedra and edges with three OBaSrTl4 octahedra. The corner-sharing octahedra tilt angles range from 2–46°. In the tenth O2- site, O2- is bonded to two Ba2+ and four Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 2–44°. In the eleventh O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with six OBaSrTl4 octahedra and edges with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form distorted OBa4Cu2 octahedra that share corners with six OBa2Tl4 octahedra and edges with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–44°. In the thirteenth O2- site, O2- is bonded to four Sr2+ and two Tl3+ atoms to form OSr4Tl2 octahedra that share corners with six OSr4Tl2 octahedra, edges with two equivalent OSr4Tl2 octahedra, and faces with two OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 18–58°. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Tl3+ atoms to form OSr4Tl2 octahedra that share corners with six OSr4Tl2 octahedra, edges with two equivalent OSr4Tl2 octahedra, and faces with two OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 18–58°. In the fifteenth O2- site, O2- is bonded to four Sr2+, one Cu+2.33+, and one Tl3+ atom to form distorted OSr4TlCu octahedra that share corners with five OBa2Sr2Cu2 octahedra, edges with two equivalent OSr4TlCu octahedra, and faces with two OSr4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the sixteenth O2- site, O2- is bonded to four Sr2+, one Cu+2.33+, and one Tl3+ atom to form distorted OSr4TlCu octahedra that share corners with five OBa4Cu2 octahedra, edges with two equivalent OSr4TlCu octahedra, and faces with two OSr4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two equivalent Tl3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two equivalent Tl3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two equivalent Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Cu11(Te4S)2 by Materials Project

Ba4Cu11(Te4S)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.79 Å. Both Ba–S bond lengths are 3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.82 Å. Both Ba–S bond lengths are 3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.85 Å. Both Ba–S bond lengths are 3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.84 Å. Both Ba–S bond lengths are 3.11 Å. There are eleven inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.71–2.86 Å. In the second Cu+1.09+ site, Cu+1.09+ is bonded to four Te2- atoms to form distorted corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.69–2.87 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded to four Te2- atoms to form corner-sharing CuTe4 tetrahedra. There are three shorter (2.69 Å) and one longer (2.72 Å) Cu–Te bond lengths. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.63–2.85 Å. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted single-bond geometry to three Te2- and one S2- atom. There are one shorter (2.70 Å) and two longer (2.75 Å) Cu–Te bond lengths. The Cu–S bond length is 2.44 Å. In the sixth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted single-bond geometry to three Te2- and one S2- atom. There are one shorter (2.70 Å) and two longer (2.74 Å) Cu–Te bond lengths. The Cu–S bond length is 2.44 Å. In the seventh Cu+1.09+ site, Cu+1.09+ is bonded in a 1-coordinate geometry to three Te2- and one S2- atom. There are one shorter (2.63 Å) and two longer (2.74 Å) Cu–Te bond lengths. The Cu–S bond length is 2.40 Å. In the eighth Cu+1.09+ site, Cu+1.09+ is bonded to three Te2- and one S2- atom to form distorted corner-sharing CuTe3S tetrahedra. There are two shorter (2.66 Å) and one longer (2.80 Å) Cu–Te bond lengths. The Cu–S bond length is 2.48 Å. In the ninth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.63 Å) and two longer (2.64 Å) Cu–Te bond lengths. In the tenth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. All Cu–Te bond lengths are 2.63 Å. In the eleventh Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.62 Å) and two longer (2.63 Å) Cu–Te bond lengths. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to four Ba2+ and three Cu+1.09+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Ba2+ and four Cu+1.09+ atoms. In the sixth Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and two Cu+1.09+ atoms to form edge-sharing SBa4Cu2 octahedra. In the second S2- site, S2- is bonded to four Ba2+ and two Cu+1.09+ atoms to form edge-sharing SBa4Cu2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3As4 by Materials Project

Cu3As4 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cu3As4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a 4-coordinate geometry to four As1- atoms. There are two shorter (2.44 Å) and two longer (2.51 Å) Cu–As bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a 6-coordinate geometry to six As1- atoms. There are two shorter (2.45 Å) and four longer (2.52 Å) Cu–As bond lengths. There are three inequivalent As1- sites. In the first As1- site, As1- is bonded in a 4-coordinate geometry to four Cu+1.33+ atoms. In the second As1- site, As1- is bonded in a 4-coordinate geometry to four equivalent Cu+1.33+ atoms. In the third As1- site, As1- is bonded in a distorted L-shaped geometry to two equivalent Cu+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3As4 by Materials Project

Cu3As4 is Hazelwoodite-like structured and crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cu3As4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a 4-coordinate geometry to four As1- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Cu–As bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a 6-coordinate geometry to six As1- atoms. There are two shorter (2.57 Å) and four longer (2.58 Å) Cu–As bond lengths. There are three inequivalent As1- sites. In the first As1- site, As1- is bonded in a 4-coordinate geometry to four Cu+1.33+ atoms. In the second As1- site, As1- is bonded in a 4-coordinate geometry to four equivalent Cu+1.33+ atoms. In the third As1- site, As1- is bonded in a 8-coordinate geometry to two equivalent Cu+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAl2Cu9 by Materials Project

NdCu9Al2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eighteen Cu atoms. There are a spread of Nd–Cu bond distances ranging from 3.17–3.31 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to two equivalent Nd, eight equivalent Cu, and four equivalent Al atoms. All Cu–Cu bond lengths are 2.76 Å. All Cu–Al bond lengths are 2.67 Å. In the second Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Nd, eight Cu, and two equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.83 Å. There are one shorter (2.49 Å) and one longer (2.51 Å) Cu–Al bond lengths. Al is bonded in a distorted q6 geometry to ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cu by Materials Project

CuZn3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cu is bonded in a 4-coordinate geometry to four equivalent Zn atoms. All Cu–Zn bond lengths are 2.52 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Cu and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.71 Å. In the second Zn site, Zn is bonded in a distorted body-centered cubic geometry to eight Zn atoms. All Zn–Zn bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7Si2 by Materials Project

Cu7Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are three shorter (2.37 Å) and one longer (2.63 Å) Cu–Si bond lengths. In the second Cu+1.14+ site, Cu+1.14+ is bonded to three equivalent Cu+1.14+ and one Si4- atom to form corner-sharing CuCu3Si trigonal pyramids. All Cu–Cu bond lengths are 2.36 Å. The Cu–Si bond length is 2.37 Å. In the third Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to two Cu+1.14+ and three equivalent Si4- atoms. There are one shorter (2.51 Å) and one longer (2.57 Å) Cu–Cu bond lengths. All Cu–Si bond lengths are 2.58 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a 8-coordinate geometry to two equivalent Cu+1.14+ and six equivalent Si4- atoms. All Cu–Si bond lengths are 2.77 Å. Si4- is bonded in a 11-coordinate geometry to eleven Cu+1.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBe4Cu by Materials Project

MgBe4Cu is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to twelve equivalent Be and four equivalent Cu atoms. All Mg–Be bond lengths are 2.59 Å. All Mg–Cu bond lengths are 2.71 Å. Be is bonded to three equivalent Mg, six equivalent Be, and three equivalent Cu atoms to form a mixture of edge, face, and corner-sharing BeMg3Be6Cu3 cuboctahedra. There are three shorter (2.18 Å) and three longer (2.23 Å) Be–Be bond lengths. All Be–Cu bond lengths are 2.59 Å. Cu is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Selective and Stable Ethanol Synthesis via Electrochemical CO 2 Reduction in a Solid Electrolyte Reactor

Electrochemical CO 2 reduction to ethanol faces challenges such as low selectivity, a product mixture with liquid electrolyte, and poor catalyst/reactor stability. Here, we developed a grain-rich zinc-doped Cu 2 O precatalyst that presented a high ethanol Faradaic efficiency of over 40% under a current density of 350 mA·cm –2 . Our density functional theory (DFT) simulation suggested that Zn atoms inside the structure have a greater carbophilicity than the Cu atoms to help facilitate *CHCHO formation, a key reaction intermediate toward ethanol instead of other C 2 products. Here, a high Faradaic efficiency ratio between ethanol and ethylene (FE EtOH /FE C2H4 ) reached 2.34 in the zinc-doped Cu 2 O precatalyst, representing an over 4-fold improvement compared to bare Cu 2 O precatalyst. By integrating this Cu-based catalyst into a porous solid electrolyte (PSE) reactor with a salt-managing design, we achieved stable ethanol production for over 180 h under a current density of 250 mA·cm –2 while maintaining ethanol selectivity at ~30%.

09 BIOMASS FUELS↗
DOE OSTI2023

Filling the gap with a bulky diaryl boron group: fluorinated and non-fluorinated copper pyrazolates fitted with a dimesityl boron moiety on the backbone

Successful synthesis has been reported of 4-Mes 2 B-3,5-(CF 3 ) 2 PzH and 4-Mes 2 B-3,5-(CF 3 ) 2 PzH bearing sterically demanding diarylboron moieties at the pyrazole ring 4-position, and their corresponding copper(I) pyrazolate complexes. They show visible blue photoluminescence in solution. The X-ray crystal structures revealed that the fluorinated {[4-BMes 2 -3,5-(CF 3 ) 2 Pz]Cu} 3 crystallizes as discrete trinuclear molecules whereas as the non-fluorinated {[4-BMes 2 -3,5-(CH 3 ) 2 Pz]Cu} 3 forms dimers of trimers with two close inter-trimer Cu···Cu separations. The solid {[4-BMes 2 -3,5-(CF 3 ) 2 Pz]Cu} 3 featuring a sterically confined Cu 3 N 6 core displays bright blue phosphorescence while {[4-BMes 2 -3,5-(CH 3 ) 2 Pz]Cu} 3 , which is a dimer of a trimer, is a red phosphor at room temperature. Here, this work illustrates the modulation of photo-physical properties of metal pyrazolates by adjusting the supporting ligand steric features and introducing secondary diarylboron luminophores. Computational analysis of the structures and photophysical properties of copper complexes are also presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Cu11S16 by Materials Project

Cu11S16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Cu+2.18+ sites. In the first Cu+2.18+ site, Cu+2.18+ is bonded in a see-saw-like geometry to four S+1.50- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.39 Å. In the second Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.57 Å. In the third Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.22–2.31 Å. In the fourth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 trigonal pyramids. There are three shorter (2.25 Å) and one longer (2.29 Å) Cu–S bond lengths. In the fifth Cu+2.18+ site, Cu+2.18+ is bonded in a see-saw-like geometry to four S+1.50- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.38 Å. In the sixth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.22–2.53 Å. In the seventh Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.29 Å. In the eighth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the ninth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.19–2.33 Å. In the tenth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.28 Å. In the eleventh Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.28 Å. There are sixteen inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three Cu+2.18+ atoms. In the second S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms. In the third S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one Cu+2.18+ and two equivalent S+1.50- atoms. Both S–S bond lengths are 2.21 Å. In the fourth S+1.50- site, S+1.50- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the fifth S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to two Cu+2.18+ and two equivalent S+1.50- atoms. In the sixth S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Cu+2.18+ atoms. In the seventh S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms. In the eighth S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms. In the ninth S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one Cu+2.18+ and two equivalent S+1.50- atoms. Both S–S bond lengths are 2.22 Å. In the tenth S+1.50- site, S+1.50- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the eleventh S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to two Cu+2.18+ and two equivalent S+1.50- atoms. In the twelfth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three Cu+2.18+ atoms. In the thirteenth S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms. In the fourteenth S+1.50- site, S+1.50- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the fifteenth S+1.50- site, S+1.50- is bonded in a water-like geometry to two Cu+2.18+ atoms. In the sixteenth S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms.

36 MATERIALS SCIENCE↗