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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Direct Evidence of Visible Light-Induced Homolysis in Chlorobis(2,9-dimethyl-1,10-phenanthroline)copper(II)

Developments in the field of photoredox catalysis that leveraged the long-lived excited states of Ir(III) and Ru(II) photosensitizers to enable radical coupling processes paved the way for explorations of synthetic transformations that would otherwise remain unrealized. While first row transition metal photocatalysts have not been as extensively investigated, valuable synthetic transformations covering broad scopes of olefin functionalization have been recently reported featuring photoactivated chlorobis(phenanthroline) Cu(II) complexes. In this study, the photochemical processes underpinning the catalytic activity of [Cu(dmp) 2 Cl]Cl (dmp = 2,9-dimethyl-1,10-phenanthroline) were studied. The combined results from static spectroscopic measurements and conventional photochemistry, ultrafast transient absorption, and electron paramagnetic resonance spin trapping experiments strongly support blue light (λ ex = 427 or 470 nm)-induced Cu–Cl homolytic bond cleavage in [Cu(dmp) 2 Cl] + occurring in <100 fs. On the basis of electronic structure calculations, this bond-breaking photochemistry corresponds to the Cl → Cu(II) ligand-to-metal charge transfer transition, unmasking a Cu(I) species [Cu(dmp) 2 ] + and a Cl atom, thereby serving as a departure point for both Cu(I)- or Cu(II)-based photoredox transformations. No net photochemistry was observed through direct excitation of the ligand-field transitions in the red (λ ex = 785 or 800 nm), and all combined experiments indicated no evidence of Cu–Cl bond cleavage under these conditions. As a result, the underlying visible light-induced homolysis of a metal–ligand bond yielding a one-electron-reduced photosensitizer and a radical species may form the basis for novel transformations initiated by photoinduced homolysis featuring in situ-formed metal–substrate adducts utilizing first row transition metal complexes.

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

Effect of the chlorine substitution position of the end-group on intermolecular interactions and photovoltaic performance of small molecule acceptors

The structure–property relationships of small molecular acceptors (SMAs) are a key issue in the molecular design of new-generation acceptor materials for further improving the device efficiencies of polymer solar cells (PSCs). Herein, three couples of SMA isomers were synthesized, based on three central fused ring units and two 1,1-dicyanomethylene-3-indanone (IC) isomer electron-withdrawing terminal units with chlorine substitutions in different positions of its benzene ring: Cl-1 with chlorine on the same side as a C=O group of IC and Cl-2 with chlorine on the same side as the CN groups of IC. Through systematical investigation, we found that the chlorine substitution position of the terminal groups has a regular and significant influence on the molecular packing and photovoltaic performance of the SMAs. The molecular packing behavior of the SMAs is closely related to and determined by the configuration of their terminal groups, no matter which central fused ring of the SMAs is used. In particular, the Cl-1-based SMAs possess a stronger crystallinity with long range ordering packing in their molecular plane direction, while the more abundant and stereoscopic π–π intermolecular interaction in the Cl-2-based SMAs promotes the molecules to form three-dimensional charge transporting channels and leads to their red-shifted absorption and higher electron mobilities. Therefore, the Cl-2-based PSCs exhibit a higher power conversion efficiency (PCE) compared to that of the Cl-1-based devices, and the best PCE of a Cl-2 SMA-based PSC reached 16.42%. These results highlight the importance of the investigation of intermolecular interactions, packing and the arrangement of the SMAs in the solid-state, which may provide direct insights for exploring the relationship between the molecular structure and property of the photovoltaic materials. Moreover, we envision that if fragments such as end groups or side chains with more diverse molecular interactions are added into the design and the subsequent synthesis of the SMAs, this may be beneficial to promoting molecular π–π accumulation and further improving the molecular order, forming suitable molecular packing and morphology in the resulting blend films, and finally affecting the efficiency of the PSCs.

14 SOLAR ENERGY↗
DOE OSTI2021

Benzocyclobutene polymer as an additive for a benzocyclobutene-fullerene: application in stable p–i–n perovskite solar cells

A poly(methacrylate) with benzocyclobutene side chains, CL, has been synthesized by radical polymerization for use as a crosslinking additive for a previously reported benzocyclobutene-functionalized fullerene, PCBCB, which can be thermally insolubilized following solution processing. Films of PCBCB incorporating CL and n-doped with (IrCp*Cp) 2 exhibit in-plane electrical conductivities around ten times higher than those of n-doped films without CL, while the use of CL also reduces leaching of dopant ions from the film upon washing. The performance and stability of perovskite solar cells using insolubilized PCBCB:CL, insolubilized PCBCB, or PCBM as top electron-extraction layers are compared; cells with undoped PCBCB:CL extraction layers exhibit higher average and maximum power conversion efficiencies (16 and 18.5%, respectively) than their PCBM and PCBCB counterparts. Devices with undoped PCBCB:CL extraction layers also showed excellent thermal stability, retaining 92% of their stabilized power output after aging for 3000 h at 85 °C in the dark in a nitrogen atmosphere.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Broadband light emitting zero-dimensional antimony and bismuth-based hybrid halides with diverse structures

Low-dimensional organic–inorganic metal halides have recently attracted extensive attention because of their various structures and distinguished photoelectric properties. Herein, we report a series of new zero-dimensional organic–inorganic hybrid metal halides: (TMEDA) 3 Bi 2 Cl 12 ·H 2 O, (TMEDA) 3 Bi 2 Br 12 ·H 2 O, (TMEDA) 3 Sb 2 Br 12 ·H 2 O, and (TMEDA) 5 Sb 6 Cl 28 ·2H 2 O [TMEDA = N,N,N'·trimethylethylenediamine]. (TMEDA) 3 M 2 X 12 ·H 2 O (M = Bi or Sb, X = Cl or Br) crystallizes in the monoclinic space group P2 1 /n, and (TMEDA) 5 Sb 6 Cl 28 ·2H 2 O crystallizes in the orthorhombic space group Pnma. (TMEDA) 3 M 2 X 12 possesses a zero-dimensional structure with the metal halide ions of [MBr 6 ] 3- isolated by the organic TMEDA 2+ cations. Interestingly, the (TMEDA) 5 Sb 6 Cl 28 ·2H 2 O structure consists of a combination of corner-connected octahedra [Sb 4 Cl 18 ] 6- and edge-shared [Sb 2 Cl 10 ] 4- , which is quite rare. The light emission of all these compounds was measured, and (TMEDA) 3 Sb 2 Br 12 ·H 2 O exhibits the most intense luminescence. Upon 400 nm ultraviolet light excitation, (TMEDA) 3 Sb 2 Br 12 ·H 2 O exhibited strong broadband yellow emission centered at 625 nm with a full-width at half-maximum of ~150 nm originating from self-trapped excitons. In conclusion, this work suggests the possibility of new types of hybrid halides by introducing different metal centers and probing the structural evolution and photoluminescent properties, serving as a reference for the relationship between structure and luminescent performance and demonstrating their potential use as phosphors in light-emitting diodes.

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

Different interfacial reactivity of lithium metal chloride electrolytes with high voltage cathodes determines solid-state battery performance

A deep understanding of the interaction of the surface of cathode materials with solid electrolytes is crucial to design advanced solid-state batteries (SSBs). This is especially true for the new class of lithium metal chloride (Li-M-Cl) solid electrolytes which are receiving rapidly growing attention due to their very high oxidative stability (>4 V) in combination with good ionic conductivity that can enable long cell cycle life. While Li-M-Cl electrolytes typically contain resource-limited metals (M) such as indium or rare earths, work has focused on substituting M with more abundant elements such as zirconium. Via operando resistance measurements using intermittent current interruption we explore the dynamic evolution of the interphase at the surface of Ni-rich NCM85 or NCM111 cathode particles inside a working SSB with three different Li-(M 1 ,M 2 )-Cl catholytes (Li 3 InCl 6 , Li 2 Sc 1/3 In 1/3 Cl 4 and Li 5/2 Y 1/2 Zr 1/2 Cl 6 ) to reveal the impact of the cationic metal substitution on the interfacial chemistry. We show that the metal plays a critical role in determining high voltage stability, contrary to prior assumptions. Using a combination of cyclic voltammetry and ultraviolet photoelectron spectroscopy measurements of the electronic band structure to assess oxidative stability; coupled with DFT calculations and ToF-SIMS to evaluate products formed at the interface at different upper cutoff potentials and degrees of delithiation, we are able to differentiate between electrochemical and chemical degradation. We find that Li 2 Sc 1/3 In 1/3 Cl 4 yields the highest (and Li 3 InCl 6 the lowest) stability against electrochemical oxidation, while Li 5/2 Y 1/2 Zr 1/2 Cl 6 undergoes a detrimental chemical reaction with oxygen released from Ni-rich NCM85 at high potentials, resulting in fast capacity fading. Altogether, our work establishes a platform for the metrics and an approach that can be utilized to efficiently evaluate the stability of new halide SEs in SSB cells.

25 ENERGY STORAGE↗
DOE OSTI2023

Study on the Thermal Stabilizing Process of Layered Double Hydroxides in PVC Resin

Poly(vinyl chloride) (PVC) is widely used in various fields and requires the use of thermal stabilizers to enhance its thermal stability during processing because of its poor thermal stability. Layered double hydroxides (LDHs) are widely considered to be one kind of highly efficient and environmentally friendly PVC thermal stabilizer. To investigate the thermal stabilizing process of layered double hydroxides (LDHs) in PVC resin, PVC and MgAl-LDHs powders with different interlayer anions (CO 3 2- , Cl - , and NO 3 - ) were physically mixed and aged at 180 °C. The structure of LDHs at different aging times was studied using XRD, SEM, and FT-IR. The results show that the thermal stabilizing process of LDHs on PVC mainly has three stages. In the first stage, the layers of LDHs undergo a reaction with HCl, which is released during the thermal decomposition of PVC. Subsequently, the ion exchange process occurs between Cl - and interlayer CO 3 2- , resulting in the formation of MgAl-Cl-LDHs. Finally, the layers of MgAl-Cl-LDHs react with HCl slowly. During the thermal stabilizing process of MgAl-Cl-LDHs, the peak intensity of XRD reduces slightly, and no new XRD peak emerges. It indicates that only the first step happens for MgAl-Cl-LDHs. The TG-DTA analysis of LDHs indicates that the interaction of LDHs with different interlayer anions has the following order: NO 3 - < CO 3 2- < Cl - , according to the early coloring in the thermal aging test of PVC composites. The results of the thermal aging tests suggest that LDHs with a weak interaction between interlayer anions and layers can enhance the early stability of PVC significantly. Furthermore, the thermal aging test demonstrates that LDHs with high HCl absorption capacities exhibit superior long-term stabilizing effects on PVC resin. This finding provides a valuable hint for designing an LDHs/PVC resin with a novel structure and excellent thermal stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The Galactic Chemical Evolution of Chlorine

We measured {sup 35}Cl abundances in 52 M giants with metallicities in the range −0.5 < [Fe/H] < 0.12. Abundances and atmospheric parameters were derived using infrared spectra from CSHELL on the NASA Infrared Telescope Facility and from optical echelle spectra. We measured Cl abundances by fitting a H{sup 35}Cl molecular feature at 3.6985 μm with synthetic spectra. We also measured the abundances of O, Ca, Ti, and Fe using atomic absorption lines. We find that the [Cl/Fe] ratio for our stars agrees with chemical evolution models of Cl, and the [Cl/Ca] ratio is broadly consistent with the solar ratio over our metallicity range. Both indicate that Cl is primarily made in core-collapse supernovae with some contributions from Type Ia supernovae. We suggest that other potential nucleosynthesis processes, such as the ν-process, are not significant producers of Cl. Finally, we also find our Cl abundances are consistent with H ii and planetary nebular abundances at a given oxygen abundance, although there is scatter in the data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The First Identification of Lyα Changing-look Quasars at High Redshift in DESI

We present two cases of Lyα changing-look (CL) quasars (J1306 and J1512) along with two additional candidates (J1511 and J1602), all discovered serendipitously at z > 2 through the Dark Energy Spectroscopic Instrument and the Sloan Digital Sky Survey. It is the first time to capture CL events in Lyα at high redshift, which is crucial for understanding the underlying mechanisms driving the CL phenomenon and the evolution of high-redshift quasars and galaxies. We find that the accretion rate in the dim state for these CL objects corresponds to a relatively low value ($\mathop{\,}\limits^{{\mathscr{M}}}\,\approx 2\times 1{0}^{-3}$), which suggests that the inner region of the accretion disk might be in transition between the advection dominated accretion flow ($\dot{\,{\mathscr{M}}}\,\lt 1{0}^{-3}\sim 1{0}^{-2}$) and the canonical accretion disk (optically thick, geometrically thin). However, unlike in C IV CL quasars in which broad Lyα remained, the broad C IV may still persist after a CL event occurs in Lyα, making the physical origin of the CL and ionization mechanism event more puzzling and interesting.

accretion↗
DOE OSTI2020

Materials Data on CsMnCl3 by Materials Project

CsMnCl3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with seven MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.71–3.84 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with seven MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.71–3.83 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent MnCl6 octahedra, faces with eight CsCl12 cuboctahedra, and faces with six MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.70–3.80 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with two MnCl6 octahedra. There are three shorter (2.54 Å) and three longer (2.56 Å) Mn–Cl bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–Cl bond lengths are 2.56 Å. In the third Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.55 Å) and three longer (2.56 Å) Mn–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BClF6 by Materials Project

BClF6 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two BClF6 clusters. B is bonded in a tetrahedral geometry to four F atoms. There is two shorter (1.38 Å) and two longer (1.47 Å) B–F bond length. Cl is bonded in a distorted square co-planar geometry to four F atoms. There are a spread of Cl–F bond distances ranging from 1.62–2.22 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B and one Cl atom. In the fifth F site, F is bonded in a single-bond geometry to one B atom. In the sixth F site, F is bonded in a single-bond geometry to one B and one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbClF8 by Materials Project

SbClF8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one SbClF8 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There is four shorter (1.90 Å) and two longer (1.98 Å) Sb–F bond length. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There is four shorter (1.90 Å) and two longer (1.97 Å) Sb–F bond length. Cl is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Cl–F bond distances ranging from 1.61–2.23 Å. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one Cl atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Sb and one Cl atom. In the sixth F site, F is bonded in a distorted bent 150 degrees geometry to one Sb and one Cl atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiClF8 by Materials Project

BiClF8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one BiClF8 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded in an octahedral geometry to six F atoms. There are a spread of Bi–F bond distances ranging from 2.02–2.12 Å. In the second Bi site, Bi is bonded in an octahedral geometry to six F atoms. There are a spread of Bi–F bond distances ranging from 2.02–2.12 Å. Cl is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Cl–F bond distances ranging from 1.62–2.18 Å. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Bi atom. In the second F site, F is bonded in a single-bond geometry to one Bi atom. In the third F site, F is bonded in a single-bond geometry to one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one Cl atom. In the fifth F site, F is bonded in a single-bond geometry to one Bi atom. In the sixth F site, F is bonded in a single-bond geometry to one Bi atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Bi and one Cl atom. In the eighth F site, F is bonded in a distorted bent 150 degrees geometry to one Bi and one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSnCl6 by Materials Project

ZrSnCl6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with two equivalent ZrCl6 octahedra and corners with four SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Zr–Cl bond distances ranging from 2.40–2.70 Å. In the second Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with three ZrCl6 octahedra and corners with three SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Zr–Cl bond distances ranging from 2.41–2.63 Å. In the third Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share a cornercorner with one ZrCl6 octahedra and corners with five SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of Zr–Cl bond distances ranging from 2.41–2.62 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Cl1- atoms to form distorted SnCl6 octahedra that share corners with two equivalent SnCl6 octahedra and corners with four ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of Sn–Cl bond distances ranging from 2.61–3.22 Å. In the second Sn2+ site, Sn2+ is bonded to six Cl1- atoms to form distorted SnCl6 octahedra that share a cornercorner with one SnCl6 octahedra and corners with five ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Sn–Cl bond distances ranging from 2.66–3.16 Å. In the third Sn2+ site, Sn2+ is bonded to six Cl1- atoms to form distorted SnCl6 octahedra that share corners with three ZrCl6 octahedra and corners with three SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of Sn–Cl bond distances ranging from 2.65–3.21 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ and one Sn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ and one Sn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Sn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Sn2+ atom. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Zr4+ and one Sn2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Sn2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and one Sn2+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and one Sn2+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Te8Cl3 by Materials Project

Re3Te8Cl3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Re+6.33+ sites. In the first Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are one shorter (2.71 Å) and four longer (2.74 Å) Re–Te bond lengths. In the second Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.68–2.76 Å. In the third Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.75 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re+6.33+ and one Te2- atom. The Te–Te bond length is 2.81 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re+6.33+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two Te2- and one Cl1- atom. The Te–Te bond length is 2.81 Å. The Te–Cl bond length is 4.17 Å. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and two Cl1- atoms. There are one shorter (3.58 Å) and one longer (3.73 Å) Te–Cl bond lengths. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Re+6.33+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.42–3.11 Å. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and two equivalent Cl1- atoms. There are one shorter (3.65 Å) and one longer (3.82 Å) Te–Cl bond lengths. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to one Re+6.33+, two Te2-, and one Cl1- atom. The Te–Te bond length is 2.99 Å. The Te–Cl bond length is 3.92 Å. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.66–4.10 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Te2- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to seven Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHgCl3 by Materials Project

CsHgCl3 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.71–4.26 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.77–4.10 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Hg–Cl bond distances ranging from 2.41–3.30 Å. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Hg–Cl bond distances ranging from 2.41–3.32 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Hg–Cl bond distances ranging from 2.41–3.32 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and two equivalent Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Cs1+ and two Hg2+ atoms to form distorted corner-sharing ClCs4Hg2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and two equivalent Hg2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10Si3S3(ClO12)2 by Materials Project

Ca10Si3S3(O12Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are three shorter (2.40 Å) and two longer (2.44 Å) Ca–O bond lengths. Both Ca–Cl bond lengths are 3.04 Å. In the second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.95 Å. Both Ca–Cl bond lengths are 3.05 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.71 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.47 Å. Both Ca–Cl bond lengths are 3.12 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.22–3.04 Å. Both Ca–Cl bond lengths are 3.01 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.96 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.56 Å. Both Ca–Cl bond lengths are 2.98 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.06 Å. Both Ca–Cl bond lengths are 3.17 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one S6+ atom. Cl1- is bonded in a 6-coordinate geometry to six Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(ClO)2 by Materials Project

Hg3O2Cl2 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.52 Å. There are a spread of Hg–Cl bond distances ranging from 2.77–3.06 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- and four Cl1- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.07–3.30 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.09–2.88 Å. There are a spread of Hg–Cl bond distances ranging from 3.08–3.27 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.16–2.57 Å. There are a spread of Hg–Cl bond distances ranging from 2.94–3.28 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.83 Å. There are a spread of Hg–Cl bond distances ranging from 3.07–3.30 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.16 Å) and one longer (2.62 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.42–3.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to six Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2SbCl3F2 by Materials Project

Rb2SbCl3F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to six Cl1- and three F1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.42–3.57 Å. There are a spread of Rb–F bond distances ranging from 3.25–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to six Cl1- and three F1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.40–3.62 Å. There are a spread of Rb–F bond distances ranging from 3.09–3.20 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to six Cl1- and three F1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.53 Å. There are a spread of Rb–F bond distances ranging from 3.10–3.22 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Cl1- and three F1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.91–3.07 Å. There are two shorter (2.00 Å) and one longer (2.01 Å) Sb–F bond lengths. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. All Sb–Cl bond lengths are 2.68 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Rb1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing ClRb4Sb square pyramids. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Sb3+ atoms. In the third Cl1- site, Cl1- is bonded to four Rb1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing ClRb4Sb square pyramids. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing ClRb4Sb square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+, two equivalent Sb3+, and four F1- atoms. There are two shorter (3.39 Å) and two longer (3.42 Å) Cl–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+, one Sb3+, and one Cl1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+, one Sb3+, and one Cl1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗