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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2CdSnS4 by Materials Project

K2CdSnS4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.57 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.87 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share a cornercorner with one CdS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.48–2.61 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three equivalent CdS4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.50 Å) Sn–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Cd2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three K1+, one Cd2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Cd2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Cd2+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHg2SeO6 by Materials Project

Hg2CdSeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.80 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.87 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.33–2.46 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Hg2+, one Cd2+, and one Se6+ atom. In the third O2- site, O2- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form edge-sharing OCd2Hg2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Cd2+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Comparison of Geochemical Reactivity of Marcellus and Caney Shale Based on Effluent Analysis

ABSTRACT: In this comparative study, we analyzed the changes in elemental concentrations of hydraulic fracturing fluids after interaction with the Marcellus and Caney Shale formations. The focus was on assessing the inherent risks and environmental implications associated with flowback waters, including their impact on soil, ground, and drinking water quality, and human health safety. The chemical compositions of effluents were determined through Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES) and Mass spectrometry (ICP-MS). The Marcellus Shale, showed concentrations of Cd, averaging 0.380 ppm far exceeding safe water thresholds. Significant levels of As, Se, B, and Pb were detected in both shales, raising concerns about soil and water contamination. Analyzing the effluents from representative samples of sections of the Marcellus (S2 and S7) and Caney (R1 and R2) indicates different geochemical responses over 4 weeks of experiments. This comparison underscores the chemical changes and environmental considerations linked to hydraulic fracturing across shale formations, suggesting the value of tailored monitoring and regulatory measures for each type. 1. INTRODUCTION The Caney and Marcellus shales, differing in geology and geochemistry, represent distinct unconventional reservoirs. The Caney shale, is more ductile, with higher produced water volumes, (Smith et al., 2022) contrasts with the brittle Marcellus shale known for lower brine production but significant data availability. This study aims to elucidate the possible environmental health and safety issues that may arise from the hydraulic fracturing processes. The interaction between fracturing fluids and clays presents a significant challenge. The primary base of these fluids is water, which, when introduced to clay, can induce swelling and constrict flow pathways. This phenomenon is attributed to water molecules infiltrating the layers of clay, particularly in 2:1-type clays, leading to an increased distance between layers. To counteract this, clay stabilizers are employed (Awejori et al., 2021). Despite their effectiveness, these stabilizers are considered temporary solutions. Upon completion of the fracturing process, a concomitant amount of contaminated waters (flow back), with varied content is collected at the surface. From these, we can infer the geochemical reactions and the environmental challenges associated with these waters. Flowback waters can be reinjected or used for other purposes such as irrigation. This requires adequate screening and treatment for safe use.

Dje, L. B.↗
DOE OSTI2022

Synthesis and structural characterization of the new Zintl phases Eu 10 Mn 6 Bi 12 and Yb 10 Zn 6 Sb 12

Two new ternary compounds, Eu 10 Mn 6 Bi 12 and Yb 10 Zn 6 Sb 12 , were synthesized and structurally characterized. The synthesis was achieved either through reactions in sealed niobium tubes or in alumina crucibles by combining the elements in excess molten Sb. Their structures were elucidated using single-crystal X-ray diffraction, and they were determined to crystallize in the orthorhombic space group Cmmm (no. 65) with the Eu 10 Cd 6 Bi 12 structure type. Akin to the archetype phase, both Mn and Zn sites contain about 25% of vacancies. Furthermore, the anionic substructure of the title phases can be described as [M 6 Pn 12 ] (M = Zn, Mn; Pn = Sb, Bi) double layers composed of the corner and edge-sharing [MPn 4 ] tetrahedra, linked by [Pn 2 ] 4– dumbbells. Eu 2+ /Yb 2+ cations fill the space between the layers, with the valence electron counts adhering closely to the Zintl–Klemm rules, i.e., both Eu 10 Mn 6 Bi 12 and Yb 10 Zn 6 Sb 12 are expected to be valence-precise compounds. Analysis of the electronic structure and transport properties of Yb 10 Zn 6 Sb 12 indicate semimetallic behavior with relatively low Seebeck coefficient and resistivity that slightly decreases as a function of temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH12C4Br3N by Materials Project

CdBr3N(CH3)4 crystallizes in the hexagonal P6_1 space group. The structure is one-dimensional and consists of six tetramethylammonium molecules and one CdBr3 ribbon oriented in the (0, 0, 1) direction. In the CdBr3 ribbon, Cd2+ is bonded to six Br1- atoms to form face-sharing CdBr6 octahedra. There are a spread of Cd–Br bond distances ranging from 2.81–2.87 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Absorption coefficients of ozone for the backscatter UV experiment

Band-averaged absorption coefficients for the wavelength channels of the backscatter ultraviolet (BUV) experiment computed with the laboratory ozone absorption measurements are presented. The coefficients ranged from plus or minus 11 to plus or minus 4% about the range midpoint for the major ozone-determining channels on the BUV; these percentage uncertainties in the band absorption coefficients lead to similar uncertainties in the absolute values of derived total ozone because of their reciprocal relationship. Derived total-ozone ratios of the BUV A:B pairs, the Dobson (1963) AD:CD double pairs; and the BUV B:Dobson AD are estimated for the different sets of coefficients based on the ratios experimentally observed in the BUV and Dobson data. It is shown that the Inn and Tanaka (1959) measurements produce the most consistent results, and band-averaged coefficients for the BUV-profiling wavelengths are computed.

Klenk, K. F.↗
DOE OSTI2020

Materials Data on CdH3NO5 by Materials Project

CdNH3O5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CdNH3O5 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.50 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Technical Report Series on the Boreal Ecosystem-Atmosphere Study (BOREAS) RSS-19 1994 CASI At-Sensor Radiance and Reflectance Images

The Remote Sensing Science (RSS)-19 team collected Compact Airborne Spectrographic Imager (CASI) images from the Chieftain Navaho aircraft in order to observe the seasonal change in the radiometric reflectance properties of the boreal forest landscape. CASI was deployed as a site-specific optical sensor during Boreal Ecosystem-Atmosphere Study (BOREAS) field campaigns. Image data were collected with CASI on 36 days during five field campaigns between February and September 1994, primarily at flux tower sites located at study sites near Thompson, Manitoba, and Prince Albert, Saskatchewan. A variety of CASI data collection strategies were used to meet the following scientific objectives: 1) canopy bidirectional reflectance, 2) canopy biochemistry, 3) spatial variability, and 4) estimates of up and downwelling Photosynthetically Active Radiation (PAR) and spectral albedo, as well as changes along transects across lakes and transects the Northern Study Area (NSA) and Southern Study Area (SSA). The images are stored as binary image files. A subset of the 1994 CASI acquisitions have been compressed and included on the BOREAS CD-ROM set. This subset includes three images for the NSA-OBS (Old Black Spruce) site on 06 Jun 94, 08 Aug 94, and 06 Sep 94, one image for the SSA-OBS site on 24 Jul 94; and one image for the NSA-Fen site on 08 Aug 94. The CASI imagery on the BOREAS CD-ROMs have been compressed using the Gzip program. The rest of the 1994 BOREAS CASI archive are not contained on the BOREAS CD-ROM set. Inventory listing files are supplied on the CD-ROM to inform users of the data that were collected. The RSS-19 1994 CASI images are available from the Earth Observing System Data and Information System (EOSDIS) Oak Ridge National Laboratory (ORNL) Distributed Active Archive Center (DAAC). The data files are available on a CD-ROM (see document number 20010000884).

Miller, John↗
NASA NTRS2000

First NASA Aviation Safety Program Weather Accident Prevention Project Annual Review

The goal of this Annual Review was to present NASA plans and accomplishments that will impact the national aviation safety goal. NASA's WxAP Project focuses on developing the following products: (1) Aviation Weather Information (AWIN) technologies (displays, sensors, pilot decision tools, communication links, etc.); (2) Electronic Pilot Reporting (E-PIREPS) technologies; (3) Enhanced weather products with associated hazard metrics; (4) Forward looking turbulence sensor technologies (radar, lidar, etc.); (5) Turbulence mitigation control system designs; Attendees included personnel from various NASA Centers, FAA, National Weather Service, DoD, airlines, aircraft and pilot associations, industry, aircraft manufacturers and academia. Attendees participated in discussion sessions aimed at collecting aviation user community feedback on NASA plans and R&D activities. This CD is a compilation of most of the presentations presented at this Review.

Colantonio, Ron↗
NASA NTRS2012

Volatile Siderophile Elements in Shergottites: Constraints on Core Formation and Magmatic Degassing

Volatile siderophile elements (e.g., As, Sb, Ge, Ga, In, Bi, Zn, Cd, Sn, Cu, Pb) can place constraints both on early differentiation as well as the origin of volatiles. This large group of elements has been used to constrain Earth accretion [1,2], and Earth-Moon geochemistry [3]. Application to Earth has been fostered by new experimental studies of these elements such as Ge, In, and Ga [4,5,6]. Application to Mars has been limited by the lack of data for many of these elements on martian meteorites. Many volatile elements are considered in the pioneering work by [7] but for only the small number of martian samples then available. We have made new measurements on a variety of martian meteorites in order to obtain more substantial datasets for these elements using the analytical approach of [8]. We use the new dataset, together with published data from the literature, to define martian mantle abundances of volatile siderophile elements. Then, we evaluate the possibility that these abundances could have been set by mid-mantle (14 GPa, 2100 C) metal-silicate equilibrium, as suggested by the moderately and slightly siderophile elements [9]. Finally, we examine the possibility that some elements were affected by volatility and magmatic degassing.

Righter, Kevin↗
NASA NTRS2022

Rainfall-induced Landslide Inventories for Lower Mekong Based on Planet Imagery and a Semi-Automatic Mapping Method

Fatal landslides occur every year during the rainy season (June–November) in the Lower Mekong Region (LMR). There is an urgent need to develop a landslide early warning system in the LMR. In collaboration with the Asian Disasters Preparedness Center and NASA’s SERVIR Programme, we are regionalizing the global Landslide Hazard Assessment System for Situational Awareness model for the LMR (LHASA-Mekong). A robust set of landslide inventories are needed to effectively train the machine learning-based LHASA-Mekong model. In this study, the Semi-Automatic Landslide Detection (SALaD) system was modified by incorporating a change detection module (SALaD-CD) to produce rainfall event-based landslide inventories using pre- and post-imagery from RapidEye and PlanetScope for various locations in the LMR that were identified based on media and government reports. These rainfall-induced landslides are published as initiation points for ease of use. In total, we created 22 inventories: 2 in Laos, 4 in Myanmar, 1 in Thailand and 15 in Vietnam. These inventories are being used to train the LHASA-Mekong model and quantify the effects of Land use/Land cover change on landslide susceptibility. These open data will be a valuable resource for advancing landslide studies in this region.

Pukar Amatya↗
NASA NTRS2008

Flight, Wind-Tunnel, and Computational Fluid Dynamics Comparison for Cranked Arrow Wing (F-16XL-1) at Subsonic and Transonic Speeds

The data contained on this CD are a supplement to NASA/TP-2001-210629 published in February 2001. This CD replaces a web-site database search and retrieval system - noted as reference 36 in the NASA/TP - that was to supply the aeronautical community with access to the flight data. Unfortunately, this web-site was only available for a short time after the publication of NASA/TP-2001-21068 due to software and support issues. The contents of this CD are organized into five folders containing data from the flight test and reference 1. In particular, the following are provided: (1) tabular data of the Flight Conditions from Table 5; (2) boundary layer data from Table 12 for three flights in multiple formats; (3) skin-friction data - xmgr format (ref. 3) - used to generate Figure 26; (4) surface pressure data with a listing of the parameters; and (5) tuft-images from three cameras in two formats.

John E Lamar↗
DOE OSTI2020

Materials Data on TlCdF3 by Materials Project

TlCdF3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Cd2+ is bonded to six F1- atoms to form corner-sharing CdF6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Cd–F bond distances ranging from 2.25–2.29 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.81–3.32 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.03 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and three Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Sb2O7 by Materials Project

Cd2Sb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.74 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share corners with two equivalent CdO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, and edges with six SbO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cd–O bond distances ranging from 2.22–2.83 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with four equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There is two shorter (1.98 Å) and four longer (1.99 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CdO8 hexagonal bipyramids, corners with four equivalent SbO6 octahedra, and edges with two equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to three Cd2+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCd3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Integer quantum Hall effect and enhanced g factor in quantum-confined Cd 3 As 2 films

Here, we investigate the integer quantum Hall effect in Cd 3 ⁢As 2 thin films under conditions of strong to moderate quantum confinement (thicknesses of 10, 12, and 15 nm). In all the films, we observe the integer quantum Hall effect in the spin-polarized lowest Landau level (filling factor v = 1) and at spin-degenerate higher index Landau levels with even filling factors (v = 2,4,6). With increasing quantum confinement, we also observe a lifting of the Landau-level spin degeneracy at v = 3, manifest as the emergence of an anomaly in the longitudinal and Hall resistivities. Tight-binding calculations show that the enhanced g factor likely arises from a combination of quantum confinement and corrections from nearby subbands.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on VCdCuO4 by Materials Project

CuCd(VO4) is Esseneite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There is two shorter (1.74 Å) and two longer (1.78 Å) V–O bond length. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.89 Å) and two longer (2.42 Å) Cu–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are four shorter (2.31 Å) and two longer (2.39 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu1+, and one Cd2+ atom. In the second O2- site, O2- is bonded to one V5+, one Cu1+, and two equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing OVCd2Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGe2O5 by Materials Project

CdGe2O5 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.95 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.87 Å) and four longer (1.96 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ge–O bond distances ranging from 1.87–1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHgSBr by Materials Project

HgCdSBr crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted linear geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.41 Å. There are two shorter (3.52 Å) and two longer (3.74 Å) Hg–Br bond lengths. In the second Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.43 Å. There are two shorter (3.33 Å) and two longer (3.89 Å) Hg–Br bond lengths. Cd2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing CdS2Br4 square pyramids. Both Cd–S bond lengths are 2.81 Å. There are a spread of Cd–Br bond distances ranging from 3.02–3.67 Å. S2- is bonded in a rectangular see-saw-like geometry to two Hg1+ and two equivalent Cd2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Hg1+ and four equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to four equivalent Hg1+ and four equivalent Cd2+ atoms. In the third Br1- site, Br1- is bonded to eight Hg1+ and four equivalent Cd2+ atoms to form distorted face-sharing BrCd4Hg8 cuboctahedra.

36 MATERIALS SCIENCE↗