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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Magnetosynthesis Effect on the Structure and Ground State of Cu 2+ -Based Antiferromagnets

Synthetic variables can have an outsized influence on the crystal structure and magnetic properties of a material, particularly those of quantum materials. In this work, we investigate the impact of synthesis under a magnetic field (magnetosynthesis) on the crystal structure and magnetic properties of several Cu 2+ (S = 1/2)-based materials with antiferromagnetic interactions and varying levels of magnetic frustration, from simple antiferromagnets to a quantum spin liquid. Here, we develop methods to apply small (0.09–0.37 T) magnetic fields during low-temperature hydrothermal, evaporative, and rehydration syntheses of the simple antiferromagnet CuCl 2 ·2H 2 O, the canted antiferromagnet (Cu,Zn) 3 Cl 4 (OH) 2 ·2H 2 O, the frustrated and canted antiferromagnet atacamite Cu 2 (OH) 3 Cl, and the highly frustrated quantum spin liquid herbertsmithite Cu 3 Zn(OH) 6 Cl 2 . We report the first single-crystal X-ray structural determination of the Cu 3 Cl 4 (OH) 2 ·2H 2 O structure type and probe the stability of this phase both experimentally and computationally. Atacamite Cu 2 (OH) 3 Cl synthesized under a 0.19 T field experiences a 0.15 K (∼3%) decrease in its Néel transition temperature. This result suggests that magnetosynthesis with small applied fields may have a very subtle influence upon the magnetic properties of moderately magnetically frustrated 3 d materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

3D Printing of Functional Hydrogel Devices for Screenings of Membrane Permeability and Selectivity

Developing a fundamental understanding of the effects of varying ligand chemistries on mass transport rates is key to designing membranes with solute-specific selectivity. While permeation cells offer a robust method to characterize membrane performance, they are limited to assessing a single membrane chemistry or salt solution per test. As a result, investigating the effects of varying ligand chemistries on membrane performance can be a tedious process, involving both the preparation of multiple samples and numerous, time-consuming permeation tests. This study uses digital light processing (DLP) 3D printing to fabricate a millifluidic flow-based permeation device made from a hydrogel active ester network that can be easily functionalized with ion-selective ligands. Without the need for bonding or assembly steps, ligands can be introduced and tested in the permeation device by simply injecting a small volume of a ligand solution. Various salt concentrations and molecular species can be cycled through a single device by switching the solution feeding into the salt reservoir, thereby reducing the number of samples needed for permeability and selectivity screenings. This research sets the groundwork for formulation development and postprocessing methods to 3D-print functional millifluidic devices capable of assessing solute selectivity in membranes and polymer adsorbents for aqueous separations. In this work, comparable salt permeability trends were observed with both 3D-printed devices and traditional assays. Devices were functionalized with an imidazole ligand to investigate salt permeability and selectivity of monovalent and divalent salts. Measurements showed increasing permeability for monovalent salts (NaCl) relative to divalent salts (MgCl 2 , CuCl 2 ) in functionalized membranes, with higher monovalent/divalent selectivity at increasing imidazole grafting densities. Here, the methods and findings described here represent a step toward developing higher-throughput methods with 3D-printed devices for screening the effects of ligand chemistry on mass transport rates in membrane materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Toward Improved Charge Separation through Conformational Control in Copper Coordination Complexes

The continued development of solar energy as a renewable resource necessitates the design and study of new approaches to sustaining photodriven charge separation (CS). To this end, we present a bioinspired approach in which triggered conformational changes are used to control electron transfer (ET) events. We report, photo-induced conformational rearrangements of a ligand are translated into changes in the coordination geometry and environment about a bound metal ion. Taking advantage of the differential coordination properties of Cu I and Cu II , these dynamics facilitate intramolecular ET from Cu I to the ligand to create a CS state. The synthesis and photophysical characterization of CuCl(dpaa R ) (dpaa = dipicolylaminoacetophenone, with R = H and OMe) is presented. These ligands incorporate a fluorophore into their framework that gives rise to a twisted intramolecular charge transfer (TICT) excited state. Excited state ligand twisting provides a tetragonal coordination geometry capable of capturing Cu II in the CS state when an internal ortho-OMe binding site is present (as in dpaaOMe). We employ NMR, IR, EPR, and optical spectroscopies, X-ray diffraction, and electrochemical methods to establish the ground state properties of the Cu I and Cu II complexes. We then investigate the photophysical dynamics of these Cu I complexes via time-resolved photoluminescence (TR-PL), and optical transient absorption (OTA) spectroscopies. We show that relative to controls lacking a TICT-active ligand, the lifetime of the CS state is enhanced ~1000-fold. Further, the presence of the ortho-OMe substituent greatly enhances the lifetime of the TICT* state and biases the coordination environment toward Cu II . The presence of Cu I decreases photoinduced degradation from 14 to <2% but does not result in significant quenching via ET. Factors affecting CS in these systems are discussed, laying the groundwork for our strategy toward solar energy conversion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Chirality Transfer to the Magnetic Sublattice in the Hybrid Perovskite (R)-/(S)-3-Fluoropyrrolidinium Copper(II) Chloride

Incorporating chiral organic cations into organic–inorganic hybrid materials has been shown to enable the inorganic sublattice to display chiroptical properties. We report a new two-dimensional magnetic (S = 1/2) chiral metal halide perovskite, (R)- and (S)-(C 4 H 9 FN) 2 CuCl 4 (where (C 4 H 9 FN) + is 3-fluoropyrrolidinium), which consists of Cu–Cl inorganic layers separated by (C 4 H 9 FN) + organic cations. The presence of the chiral (C 4 H 9 FN) + organic cation induces the formation of chiral magnetic order, even though the inorganic sublattice itself is nearly structurally centrosymmetric. We also report the racemic variant, containing an equal amount of (R)- and (S)- cations, which shows no evidence of chiral magnetic order. When the magnetic susceptibility is measured perpendicular to the inorganic Cu–Cl layer propagation direction, an antiferromagnetic phase transition at Néel temperature T N = 2.23 K is observed in both the chiral and racemic materials, and the existence of the magnetic phase transition is supported by specific heat capacity measurements. Field-induced magnetic chirality is observed through the existence of a second-order magnetoelectric effect in the chiral variant, while no magnetoelectric signal is observed for the racemic material, indicating the absence of magnetic chirality. Our findings demonstrate that materials exhibiting chiral magnetic order can be created through the incorporation of a chiral cation into an organic–inorganic hybrid magnetic material, potentially allowing for the design of tailored materials that combine chiral magnetism with other desirable optical and electronic properties that come from structural chirality.

Cations↗
DOE OSTI2022

Nickel foam supported porous copper oxide catalysts with noble metal-like activity for aqueous phase reactions

Contiguous metal foams offer a multitude of advantages over conventional powders as supports for nanostructured heterogeneous catalysts; most critically a preformed 3-D porous framework ensuring full directional coverage of supported catalyst, and intrinsic ease of handling and recyclability. Nonetheless, metal foams remain comparatively underused in thermal catalysis compared to more conventional supports such as amorphous carbon, metal oxides, zeolites and more recently MOFs. Herein, we demonstrate a facile preparation of highly-reactive, robust, and easy to handle Ni foam-supported Cu-based metal catalysts. The highly sustainable synthesis requires no specialized equipment, no surfactants or additive redox reagents, uses water as solvent, and CuCl 2 (H 2 O) 2 as precursor. The resulting material seeds as well-separated micro-crystalline Cu 2 (OH) 3 Cl evenly covering the Ni foam. Calcination above 400 °C transforms the Cu 2 (OH) 3 Cl to highly porous CuO. All materials display promising activity towards the reduction of 4-nitrophenol and methyl orange. Notably, our leading CuO-based material displays 4-nitrophenol reduction activity comparable with very reactive precious-metal based systems. Furthermore, recyclability studies highlight the intrinsic ease of handling for the Ni foam support, and our results point to a very robust, highly recyclable catalyst system.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In situ Al 2 O 3 incorporation enhances the efficiency of CuIn(S,Se) 2 solar cells prepared from molecular-ink solutions

Here, we report an efficiency enhancement of solution-processed CuIn(S,Se) 2 (CISSe) thin film solar cells via in situ incorporation of Al 2 O 3 . These films were produced using inks containing CuCl, InCl 3 , AlNO 3 (Al/Al + In: 0.1) and thiourea dissolved in methanol. After spin coating of these solutions in air, samples were subjected to a selenization process. Auger electron spectroscopy depth-profiling analysis showed that Al is evenly distributed throughout the bulk of the film. Transmission electron microscopy revealed that AlNO 3 precursor reacted with oxygen to form nanosized amorphous Al 2 O 3 grains located within the bulk and grain boundaries of CISSe, as well as at both the top and bottom interfaces. Power conversion efficiency (PCE) as high as 11.6% (JS C : 35.8 mA cm –2 , V OC : 518 mV, FF: 62.2%, no anti-reflection coating) was achieved with Al–CISSe solar cell devices integrated with CdS (chemical bath deposition, thickness: 80 nm) and ZnO/ITO bilayers (sputtered, thickness: 300 nm). The average PCE (10.1%, $\langle$J SC $\rangle$: 34.5 mA cm –2 , $\langle$V OC $\rangle$: 491 mV, $\langle$FF$\rangle$: 59.8%) was nearly 4% (absolute) higher than that measured on CISSe baseline cells fabricated from solutions without Al ($\langle$PCE$\rangle$ = 6.4%, $\langle$J SC $\rangle$: 32.8 mA cm –2 , $\langle$V OC $\rangle$: 410 mV, $\langle$FF$\rangle$: 47.3%). This in situ Al 2 O 3 incorporation is speculated to play a role in the enhancement of the VOC and FF of the devices through passivation of defects in CISSe reducing interface and bulk recombination, as evidenced by a reduced defect density and an increased activation energy of the dominant recombination mechanism from capacitance and temperature-dependent VOC measurements, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Coordination of copper within a crystalline carbon nitride and its catalytic reduction of CO 2

Inherently disordered structures of carbon nitrides have hindered an atomic level tunability and understanding of their catalytic reactivity. Starting from a crystalline carbon nitride, poly(triazine imide) or PTI/LiCl, the coordination of copper cations to its intralayer N-triazine groups was investigated using molten salt reactions. The reaction of PTI/LiCl within CuCl or eutectic KCl/CuCl 2 molten salt mixtures at 280 to 450 °C could be used to yield three partially disordered and ordered structures, wherein the Cu cations are found to coordinate within the intralayer cavities. Local structural differences and the copper content, i.e., whether full or partial occupancy of the intralayer cavity occurs, were found to be dependent on the reaction temperature and Cu-containing salt. Crystallites of Cu-coordinated PTI were also found to electrophoretically deposit from aqueous particle suspensions onto either graphite or FTO electrodes. As a result, electrocatalytic current densities for the reduction of CO 2 and H 2 O reached as high as ∼10 to 50 mA cm −2 , and remained stable for >2 days. Selectivity for the reduction of CO 2 to CO vs. H 2 increases for thinner crystals as well as for when two Cu cations coordinate within the intralayer cavities of PTI. Mechanistic calculations have also revealed the electrocatalytic activity for CO 2 reduction requires a smaller thermodynamic driving force with two neighboring Cu atoms per cavity as compared to a single Cu atom. These results thus establish a useful synthetic pathway to metal-coordination in a crystalline carbon nitride and show great potential for mediating stable CO 2 reduction at sizable current densities.

Chemistry↗
DOE OSTI2022

Trigonal symmetry breaking and its electronic effects in the two-dimensional dihalides MX 2 and trihalides MX 3

We study the consequences of the approximately trigonal (D 3d ) point symmetry of the transition metal (M) site in two-dimensional van der Waals MX 2 dihalides and MX 3 trihalides. The trigonal symmetry leads to a 2-2-1 orbital splitting of the transition metal d shell, which is best represented by d orbitals that describe the trigonal rather than Oh symmetry. The ligand-ligand bond length differences (rather than metal-ligand) take the role of a Jahn-Teller-like mode and in combination with interlayer distances and dimensionality effects tune the crystal field splittings and bandwidths. These effects, in turn, are amplified by electronic correlation effects—leading to crystal field splittings of the order of 0.1–1 eV between the singlet and the lowest orbital doublet—as opposed to the often assumed degenerate 3 t 2g states. Our calculations explain why most of the materials in this family are insulating, and why these considerations have to be taken into account in realistic models of them. Further, orbital order coupled to various lower symmetry lattice modes may lift the remaining orbital degeneracies, and we explain how these may support unique electronic states using ZrI 2 and CuCl 2 as examples, and offer a brief overview of possible electronic configurations in this class of materials. By building and analyzing Wannier models adapted to the appropriate symmetry we examine how the interplay among trigonal symmetry, electronic correlation effects, and – d orbital charge transfer leads to insulating, orbitally polarized magnetic and/or orbital-selective Mott states, and we provide a simple framework and numerical tool for others. Our paper establishes a rigorous framework to understand, control, and tune the electronic states in low-dimensional correlated halides. Furthermore, our analysis shows that trigonal symmetry and its breaking is a key feature of the two-dimensional halides that needs to be accounted for in search of novel electronic states in materials ranging from CrI 3 to α–RuCl 3 .

2-dimensional systems↗
DOE OSTI2021

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↗
DOE OSTI2020

Materials Data on CdSb by Materials Project

CdSb is SC16 CuCl, stable at 5GPa structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Sb2- atoms to form a mixture of corner and edge-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.86–3.16 Å. Sb2- is bonded in a 5-coordinate geometry to four equivalent Cd2+ and one Sb2- atom. The Sb–Sb bond length is 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAs by Materials Project

GaAs is SC16 CuCl, stable at 5GPa structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent As3- atoms to form corner-sharing GaAs4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.54 Å) Ga–As bond lengths. As3- is bonded to four equivalent Ga3+ atoms to form corner-sharing AsGa4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSb by Materials Project

AlSb is SC16 CuCl, stable at 5GPa structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Al3+ is bonded to four equivalent Sb3- atoms to form corner-sharing AlSb4 trigonal pyramids. There are one shorter (2.67 Å) and three longer (2.74 Å) Al–Sb bond lengths. Sb3- is bonded to four equivalent Al3+ atoms to form corner-sharing SbAl4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAs by Materials Project

InAs is SC16 CuCl, stable at 5GPa structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. In3+ is bonded to four equivalent As3- atoms to form corner-sharing InAs4 trigonal pyramids. There are one shorter (2.65 Å) and three longer (2.73 Å) In–As bond lengths. As3- is bonded to four equivalent In3+ atoms to form corner-sharing AsIn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBr by Materials Project

CuBr is SC16 CuCl, stable at 5GPa structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Br1- atoms to form corner-sharing CuBr4 trigonal pyramids. There are three shorter (2.48 Å) and one longer (2.60 Å) Cu–Br bond lengths. Br1- is bonded to four equivalent Cu1+ atoms to form corner-sharing BrCu4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BN by Materials Project

BN is SC16 CuCl, stable at 5GPa-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. B3+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing BN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.51–1.65 Å. N3- is bonded to four equivalent B3+ atoms to form a mixture of distorted edge and corner-sharing NB4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNb2CuClO7 by Materials Project

(CuCl)LaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.69 Å) and four longer (2.77 Å) La–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.29 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.83 Å. All Cu–Cl bond lengths are 2.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnSb2 by Materials Project

Sb2SnZn is SC16 CuCl, stable at 5GPa-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 trigonal pyramids that share corners with three equivalent SnSb4 trigonal pyramids and corners with nine ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.63–2.79 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.65–2.77 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.77 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.86 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.88 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted ZnSb4 trigonal pyramids that share corners with three equivalent SnSb4 tetrahedra and corners with nine ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.63–2.97 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with six equivalent SnSb4 tetrahedra, corners with three equivalent ZnSb4 trigonal pyramids, and corners with three equivalent SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.91–2.98 Å. In the second Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.93–3.06 Å. In the third Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form corner-sharing SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.90–2.96 Å. In the fourth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.93–2.97 Å. In the fifth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted SnSb4 trigonal pyramids that share corners with three equivalent ZnSb4 trigonal pyramids and corners with nine SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.92–3.01 Å. In the sixth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.92–2.97 Å. There are twelve inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four Zn2+ atoms to form SbZn4 trigonal pyramids that share corners with three equivalent SbZnSn3 tetrahedra and corners with nine SbZn4 trigonal pyramids. In the second Sb3- site, Sb3- is bonded to four Zn2+ atoms to form corner-sharing SbZn4 trigonal pyramids. In the third Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the fourth Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the fifth Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the sixth Sb3- site, Sb3- is bonded to three equivalent Zn2+ and one Sn4+ atom to form distorted corner-sharing SbZn3Sn trigonal pyramids. In the seventh Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted SbSn4 trigonal pyramids that share corners with three equivalent SbSn4 tetrahedra and corners with nine SbZn3Sn trigonal pyramids. In the eighth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 tetrahedra. In the ninth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 trigonal pyramids. In the tenth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 trigonal pyramids. In the eleventh Sb3- site, Sb3- is bonded to four Sn4+ atoms to form SbSn4 trigonal pyramids that share corners with three equivalent SbZnSn3 tetrahedra and corners with nine SbSn4 trigonal pyramids. In the twelfth Sb3- site, Sb3- is bonded to one Zn2+ and three equivalent Sn4+ atoms to form distorted SbZnSn3 tetrahedra that share corners with six equivalent SbZnSn3 tetrahedra and corners with six SbZn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAs by Materials Project

AsZn is SC16 CuCl, stable at 5GPa structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent As2- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.72 Å. As2- is bonded in a 5-coordinate geometry to four equivalent Zn2+ and one As2- atom. The As–As bond length is 2.46 Å.

36 MATERIALS SCIENCE↗