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15 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Enhanced Water Interaction at Dual Cu Sites Within the Defects on a Copper Sulfide Layer

Electrochemical transformations of stable molecules and water into fuels and value-added chemicals require efficient catalyst surfaces. Introducing controlled defects at atomic scales can offer promising routes to enhance catalyst performance. In this study, we found novel dual copper site (-Cu-Cu-) defects within a copper sulfide (Cu-S) layer supported on Cu(111). Using scanning tunneling microscopy (STM) and density functional theory (DFT), we found these dual copper sites enhance molecular adsorption strength, specifically for water molecules, compared to intact Cu-S layer or pristine copper surfaces. This discovery highlights the potential of engineered dual-site copper defects to advance electrochemical catalytic materials, particularly for reactions involving water activation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Crystalline phase transitions and water-soluble complexes of copper(Ⅰ) 2-hydroxyethanethiolate

We report the coordination polymer copper(I) 2-hydroxyethanethiolate, (CuSCH 2 CH 2 OH) n , though insoluble in all common solvents, dissolved readily in basic aqueous solutions of the thiolate anion (HOCH 2 CH 2 S – ) of 2-mercaptoethanol to form a single species: the tetranuclear cluster [Cu 4 (μ-SCH 2 CH 2 OH) 6 ] 2– . From this solution were grown X-ray quality single crystals of copper(I) 2-hydroxyethanethiolate. This compound underwent a hitherto unknown crystal phase transition at ca. 6 °C, from point group P2 1 2 1 2 1 to Pna2 1 , with noticeable changes in the geometry of the Cu-S layer and in the orientation of the alkylthiolate side chains. When the bulky base tetrabutylammonium hydroxide was employed in the aqueous thiolate solution used to dissolve (CuSCH 2 CH 2 OH) n , the water-soluble polynuclear copper(I) complex bis(tetrabutylammonium) hexakis(μ-2-hydroxyethanethiolato) tetracuprate(I), [(C 4 H 9 ) 4 N] 2 [Cu 4 (μ-SCH 2 CH 2 OH) 6 ], could be isolated as X-ray quality crystals. Structural characterization of this complex revealed a tetrahedral arrangement of copper(I) centers with thiolates bridging the edges of the tetrahedra. On standing, this complex degraded to a larger polynuclear Cu(I) sulfide cluster.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Structure-thermal property relationships of aikinite PbCuBiS 3

Understanding the structural properties and chemical bonding in complex multinary chalcogenides is highly valuable, as it provides vital information for controlling their physical properties to suit various technological applications. Here, we report on the structural, thermal, and electronic properties of PbCuBiS 3 by incorporating an experimental and theoretical investigation of this material. Analysis of the experimental temperature-dependent heat capacity and thermal conductivity data show that weak bonding and strong lattice anharmonicity give rise to ultralow thermal conductivity. Chemical bonding information obtained from the density functional theory electronic calculations reveal significant antibonding interactions that underscore the dominant role of the Cu-S tetrahedra on occupied antibonding states, as well as a highly distorted Pb/Bi-S environment inducing weak bonding and strong lattice anharmonicity. This study broadens our understanding of the structure-property relationships for this material, and can be useful for developing this and similar chalcogenide materials for potential applications of interest.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuS2 by Materials Project

CuS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent S+1.50- atoms to form CuS6 octahedra that share corners with twelve equivalent CuS6 octahedra and corners with six equivalent SCu3S tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Cu–S bond lengths are 2.46 Å. S+1.50- is bonded to three equivalent Cu3+ and one S+1.50- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra and corners with fifteen equivalent SCu3S tetrahedra. The corner-sharing octahedral tilt angles are 74°. The S–S bond length is 2.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu9S5 by Materials Project

Cu9S5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to six equivalent S2- atoms to form CuS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent CuS6 octahedra. All Cu–S bond lengths are 2.79 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.51 Å) Cu–S bond lengths. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with twelve CuS4 tetrahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.26 Å) and three longer (2.41 Å) Cu–S bond lengths. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.41 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.11+ atoms. In the second S2- site, S2- is bonded to seven Cu+1.11+ atoms to form a mixture of distorted edge and corner-sharing SCu7 trigonal pyramids. In the third S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2S by Materials Project

Cu2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.45 Å. In the second Cu1+ site, Cu1+ is bonded to five equivalent S2- atoms to form a mixture of distorted corner and edge-sharing CuS5 trigonal bipyramids. There are three shorter (2.45 Å) and two longer (2.68 Å) Cu–S bond lengths. S2- is bonded to eight Cu1+ atoms to form a mixture of corner and edge-sharing SCu8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuS by Materials Project

CuS is Covellite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent SCu3S tetrahedra and corners with seven equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are one shorter (2.19 Å) and two longer (2.20 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu2+ and one S2- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS4 tetrahedra, corners with six equivalent SCu3S tetrahedra, and corners with three equivalent SCu5 trigonal bipyramids. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded to five Cu2+ atoms to form SCu5 trigonal bipyramids that share corners with six equivalent SCu3S tetrahedra and corners with six equivalent SCu5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuS by Materials Project

CuS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing CuS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.49 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge and corner-sharing CuS6 pentagonal pyramids. All Cu–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing SCu6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second S2- site, S2- is bonded to six Cu2+ atoms to form a mixture of edge, face, and corner-sharing SCu6 octahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2S by Materials Project

Cu2S crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. S2- is bonded in a 6-coordinate geometry to six equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuS2 by Materials Project

CuS2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cu3+ is bonded to four equivalent S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.31 Å) Cu–S bond lengths. S+1.50- is bonded in a 2-coordinate geometry to two equivalent Cu3+ and one S+1.50- atom. The S–S bond length is 2.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu9S5 by Materials Project

Cu9S5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.77 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–2.91 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Cu–S bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Cu–S bond distances ranging from 2.46–3.14 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.85 Å. In the sixth Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–3.15 Å. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.75 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Cu–S bond distances ranging from 2.41–3.10 Å. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.34 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to six Cu+1.11+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.11+ atoms. In the third S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.11+ atoms. In the fourth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.11+ atoms. In the fifth S2- site, S2- is bonded in a distorted hexagonal bipyramidal geometry to eight Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuS by Materials Project

CuS is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu2+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.25 Å. S2- is bonded to four equivalent Cu2+ atoms to form corner-sharing SCu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuS2 by Materials Project

CuS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent S+1.50- atoms to form CuS6 octahedra that share corners with eight equivalent CuS6 octahedra, corners with six equivalent SCu3S tetrahedra, and edges with two equivalent CuS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two shorter (2.45 Å) and four longer (2.47 Å) Cu–S bond lengths. S+1.50- is bonded to three equivalent Cu3+ and one S+1.50- atom to form SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra, corners with thirteen equivalent SCu3S tetrahedra, and an edgeedge with one SCu3S tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°. The S–S bond length is 2.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuS2 by Materials Project

CuS2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one CuS2 sheet oriented in the (0, 0, 1) direction. Cu3+ is bonded to four equivalent S+1.50- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.27 Å. S+1.50- is bonded in a water-like geometry to two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuS by Materials Project

CuS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing CuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–S bond lengths are 2.44 Å. S2- is bonded to six equivalent Cu2+ atoms to form a mixture of edge and corner-sharing SCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗