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Materials Data on CuCl2 by Materials Project

CuCl2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two CuCl2 ribbons oriented in the (0, 1, 0) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.28 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on CuCl2 by Materials Project

CuCl2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one CuCl2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.26 Å. Cl1- is bonded in a linear geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Cu4W(SCl)4 by Materials Project

Cu2WS4(CuCl2)2 crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two Cu2WS4 ribbons oriented in the (0, 0, 1) direction and two CuCl2 ribbons oriented in the (0, 0, 1) direction. In each Cu2WS4 ribbon, there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All W–S bond lengths are 2.56 Å. In the second W6+ site, W6+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All W–S bond lengths are 2.56 Å. Cu+1.50+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.40 Å. S2- is bonded in a 2-coordinate geometry to two W6+ and two equivalent Cu+1.50+ atoms. In each CuCl2 ribbon, Cu+1.50+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.31 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cu+1.50+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Fe8Cu3Te12(Cl5O16)2 by Materials Project

Cu3Fe8Te12O32Cl10 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one CuCl4 cluster; one CuCl2 ribbon oriented in the (1, 0, 0) direction; and one Fe4Te6O16Cl framework. In the CuCl4 cluster, Cu1+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.23 Å) and two longer (2.35 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu1+ atom. In the CuCl2 ribbon, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form edge-sharing CuCl4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form edge-sharing CuCl4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.40 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Cu1+ atoms. In the Fe4Te6O16Cl framework, there are two inequivalent Fe+2.88+ sites. In the first Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 1.99–2.21 Å. In the second Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.97 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.97 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.86 Å) and two longer (1.97 Å) Te–O bond length. The Te–Cl bond length is 3.10 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.87 Å) and two longer (1.97 Å) Te–O bond length. The Te–Cl bond length is 3.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.88+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.88+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.88+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.88+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗

SnO2 Buffer Layers for High Efficiency CdSeTe/CdTe Devices

SnO2 buffer layers of different thickness were deposited onto TEC 15 Fluorine doped tin oxide coated glass substrates using rf magnetron sputtering. The buffer layers were then incorporated into Cu-doped CdSeTe/CdTe devices using a range of CdCl 2 activation treatments and CuCl2 annealing temperatures to determine the effects of buffer layer thickness on device performance. Results show that all devices fabricated with thinner buffer layers resulted in much better J - V characteristics than their thicker counterparts. This was mainly due to a reduced open-circuit voltage (Voc) when using thicker buffer layers. The best device produced a conversion efficiency of 16.59%, fill factor of 71.62%, Jsc of 28.44 mA/cm 2 and Voc of 814.23 mV.

buffer layers↗

Quantifying Moss Response to Metal Contaminant Exposure Using Laser-Induced Fluorescence

Tracing sources of contamination, including potentially toxic elements (PTEs), has historically been achieved through sampling and analysis of soil or biota, which are labor-intensive, costly, and destructive methods. Thus, availability of a non-destructive in situ remote sensing method for monitoring metals deposited in biota is of great interest. Laser-induced fluorescence (LIF) is an emerging spectroscopic and imaging technique that documents changes in molecular energy level in plants as a biological response to metal contamination. For a proof-of-concept study and preliminary experiment, moss was selected for experimentation due to its long history of use in tracing atmospheric deposition of PTEs. Consecutive treatments of copper chloride (CuCl2) were administered to three moss samples, simulating wet deposition every 48 h over 10 days until reaching cumulative Cu concentrations of 2.690 to 8.075 μmol/cm2. While these Cu amounts are above environmentally relevant concentrations, they allowed the best conditions for testing and fine tuning of the imaging and data processing protocols presented in this paper. Moss fluorescence was induced using both 532 nm green and 355 nm UV lasers. A CMOS camera captured images of the LIF response, and red–green–blue (RGB) decimal code values were extracted for each pixel in the images, and pixel densities of color channels from treated and untreated moss samples were compared. Results show a shift towards lower color decimal codes corresponding to increased Cu concentration. We developed and contrasted multiple quantitative analyses of color distributions and demonstrated that LIF shows great promise for remote sensing of Cu accumulation in moss at μmol/cm2 levels. Though currently, the method would be limited to highly toxic sites, it illustrates the possibility and provides a framework for development of higher-sensitivity methods to detect nmol/cm2 that are viable for urban contamination level monitoring.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

Recent Progress in Cathode Materials for Sodium-Metal Halide Batteries

Transitioning from fossil-fuels to renewable energy sources is a critical goal of greenhouse gas re-duction and climate control. Major improvements have made wind and solar power increasingly cost-competitive with fossil fuels. However, the inherent intermittency of renewable power sources such motivates pairing these resources with energy storage. Electrochemical energy storage in batteries is widely used in many fields and increasingly for grid-level storage, but current battery technologies still fall short of performance, safety, and cost. This review focuses on sodium metal halide (Na-MH) batteries, such as well-known Na-NiCl2 batteries, as a promising solution to safe and economical grid-level energy storage. Important features of conventional Na-MH batteries are discussed, and recent literature on the development of intermediate temperature, low-cost cathodes for Na-MH batteries is highlighted. By employing lower cost metal halides (e.g. FeCl2, ZnCl2, and CuCl2, etc.) in the cathode and operating at lower temperatures (e.g. 190 °C vs. 280 °C), new Na-MH batteries have the potential to offer comparable performance at much lower overall costs, providing an exciting alternative technology to enable widespread adoption of renewables plus storage for the grid.

Zhan, Xiaowen↗

Vapor Treatment and In-situ Recrystallization by Copper Chloride on Cu(In,Ga)Se 2 Thin Film

Deposition of CIGS semiconductor thin films was performed at low temperature and high rate by three-stage coevaporation process on molybdenum coated glass substrate. Here, a vapor treatment was done in between the second and third stage by flashing CuCl 2 for 5 mins at 400 °C. A large change in morphology and crystal structure was observed after the treatment. XRD and SEM showed that small grains transformed into large grains. A smoother Ga profile was observed by SIMS measurements for the treated films as compared to as-deposited films. Furthermore, the Na profile was also modified in the recrystallized samples, with a lower content after recrystallization.

14 SOLAR ENERGY↗