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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Luminescent hybrid halides with various centering metal cations (Zn, Cd and Pb) and diverse structures

Organic–inorganic hybrid metal halides have been extensively studied because of their great potential in optoelectronics. Herein, we report three hybrid metal halides (Bmpip) 2 ZnBr 4 , (Bmpip) 2 CdBr 4 , and (Bmpip) 8 Pb 11 Br 30 (where Bmpip + is 1-butyl-1-methyl-piperidinium, C 10 H 22 N + ). (Bmpip) 2 ZnBr 4 and (Bmpip) 2 CdBr 4 crystallize in the P2 1 /c space group with zero-dimensional crystal structures with [MBr 4 ] 2− (M = Zn, Cd) tetrahedra isolated by Bmpip + . (Bmpip) 8 Pb 11 Br 30 crystallizes in the triclinic space group P$\overline{1}$ with combining macron] with one-dimensional corrugated chains constructed from face-sharing [PbBr 6 ] 4− octahedra. Furthermore, all of the compounds exhibit excellent ambient and thermal stability. Under UV excitation, all three compounds exhibit very broad emissions. Temperature-dependent photoluminescence measurements indicate that the broad emissions of (Bmpip) 2 ZnBr 4 and (Bmpip) 2 CdBr 4 can be attributed to both the organic cations and self-trapped excitons (STEs) and that the emission of (Bmpip) 8 Pb 11 Br 30 is assigned to STEs. Density functional theory calculations reveal that the three compounds adopt a direct band gap. This work enriches our understanding of the structure types of hybrid metal halides while revealing their diverse emission mechanisms.

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

Materials Data on Cd5Au3 by Materials Project

Au3Cd5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to two equivalent Au and eight equivalent Cd atoms. Both Au–Au bond lengths are 2.74 Å. All Au–Cd bond lengths are 2.95 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.88–3.14 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six Au atoms. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Au and two equivalent Cd atoms. Both Cd–Cd bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCd3 by Materials Project

ThCd3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Cd atoms to form a mixture of face and corner-sharing ThCd12 cuboctahedra. There are six shorter (3.27 Å) and six longer (3.43 Å) Th–Cd bond lengths. Cd is bonded in a 4-coordinate geometry to four equivalent Th and six equivalent Cd atoms. There are four shorter (3.13 Å) and two longer (3.23 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Concentrations and Health Implications of As, Hg, and Cd and Micronutrients in Rice and Emissions of CH 4 From Variably Flooded Paddies

Abstract The flooded soil conditions under which rice is typically grown are beneficial for boosting yield and decreasing herbicide inputs but may pose a food safety and environmental health risk. Flooded soils lead to reducing conditions and anaerobic metabolisms of soil microorganisms, which mobilizes arsenic from soil into soil solution, where it can be absorbed by rice roots and transported to grain. These conditions also promote the production and emission of methane (CH 4 )—a potent greenhouse gas. To evaluate how water management affects metal(loid) grain concentrations and CH 4 emissions, we conducted a 2‐year field study in which rice paddy water was managed under a range of soil redox conditions that spanned from flooded to non‐flooded. We observed that growing rice under less flooded conditions decreased CH 4 emissions and concentrations of grain total As, grain inorganic As, grain total Hg, and grain inorganic Hg relative to flooded conditions, with more reductions observed as conditions were drier; grain organic As and Hg (MeHg) species also decreased with drier conditions particularly in Year 1. However, the driest conditions tested led to a 50%–97% increase in grain Cd concentrations that exceeded the CODEX limit and grain yield reductions as high as 25% and 40% in Year 1 and 2, respectively. While concentrations of toxic metal(loid)s could be manipulated by water management, micronutrient concentrations were similar or decreased with drier conditions, potentially increasing grain Cd bioaccessibility to humans. Because practices for rice water management are gaining momentum, more research should monitor grain Cd levels along with micronutrients.

Environmental Sciences & Ecology↗
DOE OSTI2020

Materials Data on CdRe2C4S4(NO)8 by Materials Project

Cd(ReO4)2(CN2S)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight thiocyanamide molecules and two Cd(ReO4)2 clusters. In each Cd(ReO4)2 cluster, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.82 Å) Re–O bond length. Cd2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Cd–O bond lengths are 2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Sodium-sulfur battery flight experiment definition study

NaS batteries have been identified as the most likely successor to space Ni-H2 or Ni-Cd batteries, primarily due to a mass reduction by a factor 2 to 3 over Ni-H2 and by a factor of 4 over Ni-Cd. This yields major launch cost reductions or payload mass improvements. NaS batteries support NASA OAST's proposed Civil Space Technology Initiative goal of a factor of two improvement in spacecraft 2000 initiative. Since Ni-H2 and Ni-Cd batteries have been space flight proven, it is essential to have the flight experiment to establish a national space technology base to demonstrate the operation of the NaS battery for space applications.

Chang, Rebecca↗
DOE OSTI2020

Materials Data on Cd(BrO2)2 by Materials Project

Cd(O2Br)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.38 Å. In the second Cd site, Cd is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.76 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cd and two Br atoms. There are one shorter (1.82 Å) and one longer (2.47 Å) O–Br bond lengths. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.79 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.77 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.85 Å. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to one Cd and two Br atoms. There are one shorter (1.83 Å) and one longer (2.38 Å) O–Br bond lengths. There are four inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two O atoms. In the second Br site, Br is bonded in a distorted single-bond geometry to one O atom. In the third Br site, Br is bonded in a single-bond geometry to one O atom. In the fourth Br site, Br is bonded in a distorted rectangular see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdC2O7 by Materials Project

CdC2O5O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one CdC2O5 ribbon oriented in the (1, 0, 0) direction. In the CdC2O5 ribbon, Cd is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.06–2.79 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one C atom. In the third O site, O is bonded in a single-bond geometry to one Cd and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one C atom. In the fifth O site, O is bonded in a single-bond geometry to one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCd2Cu by Materials Project

CeCuCd2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a distorted body-centered cubic geometry to four equivalent Cu and ten Cd atoms. All Ce–Cu bond lengths are 3.05 Å. There are four shorter (3.05 Å) and six longer (3.52 Å) Ce–Cd bond lengths. Cu is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Cd atoms. All Cu–Cd bond lengths are 3.05 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Ce and four equivalent Cd atoms to form distorted edge-sharing CdCe4Cd4 tetrahedra. All Cd–Cd bond lengths are 3.05 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to six equivalent Ce, four equivalent Cu, and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCdB by Materials Project

YCdB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y is bonded to six equivalent Cd and four equivalent B atoms to form a mixture of distorted face and corner-sharing YCd6B4 tetrahedra. All Y–Cd bond lengths are 3.07 Å. All Y–B bond lengths are 2.66 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Y and four equivalent B atoms. All Cd–B bond lengths are 2.66 Å. B is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCd2Cu by Materials Project

LaCuCd2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. La is bonded in a distorted body-centered cubic geometry to four equivalent Cu and ten Cd atoms. All La–Cu bond lengths are 3.10 Å. There are four shorter (3.10 Å) and six longer (3.58 Å) La–Cd bond lengths. Cu is bonded in a body-centered cubic geometry to four equivalent La and four equivalent Cd atoms. All Cu–Cd bond lengths are 3.10 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent La and four equivalent Cd atoms to form distorted edge-sharing CdLa4Cd4 tetrahedra. All Cd–Cd bond lengths are 3.10 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to six equivalent La, four equivalent Cu, and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals

Chalcogenide crystals have a wide range of applications, especially as thermoelectric materials for energy conversion. Thermoelectric materials can be used to generate an electric current from a temperature gradient based on the Seebeck effect and based on the Peltier effect, and they can be used in cooling applications. Using first-principles calculations and semiclassical Boltzmann theory, we have computed the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, and figure of merit of 30 chalcogenide crystals. A Quantum Espresso package is used to calculate the electronic properties and locate the Fermi level. The transport properties are then calculated using the BoltzTraP code. The 30 crystals are divided into two groups. The first group has four crystals with quaternary composition (A 2 BCQ 4 ) (A = Tl; B = Cd, Hg; C = Si, Ge, Sn; Q = S, Se, Te). The second group contains 26 crystals with the ternary composition (A’B’Q 2 ) (A’ = Ag, Cu, Au, Na; B’ = B, Al, Ga, In; Q = S, Se, Te). Among these 30 chalcogenide crystals, the results for 11 crystals: Tl 2 CdGeSe 4 , Tl 2 CdSnSe 4 , Tl 2 HgSiSe 4 , Tl 2 HgSnS 4 , AuBSe 2 , AuBTe 2 , AuAlTe 2 , AuGaTe 2 , AuInTe 2 , AgAlSe 2 , and AgAlTe 2 are revealed for the first time. In addition, temperature-dependent transport properties of pure and doped AgSbSe 2 and AgSbTe 2 crystals with dopant compositions of AgSb 0.94 Cd 0.06 Te 2 and AgSbTe 1.85 Se 0.15 were explored. These results provide an excellent database for bulk chalcogenides crucial for a wide range of potential applications in renewable energy fields.

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

Materials Data on La3Cd(FeO3)4 by Materials Project

La3Cd(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.86 Å. In the third La site, La is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. Cd is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.45 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one La, two equivalent Fe, and one Cd atom. In the second O site, O is bonded in a 4-coordinate geometry to one La, two equivalent Fe, and one Cd atom. In the third O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two La and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to two La, two Fe, and one Cd atom. In the seventh O site, O is bonded in a 5-coordinate geometry to three La and two Fe atoms. In the eighth O site, O is bonded to two La and two Fe atoms to form distorted edge-sharing OLa2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermal Properties of the Quaternary Chalcogenide BaCdSnSe 4

The fields of nonlinear optics, photovoltaics, and thermoelectrics have been strongly impacted by materials research, and quaternary chalcogenides are one general class of materials that has recently generated strong interest. An understanding of the thermal properties is paramount in these and other applications of interest. The thermal properties of BaCdSnSe 4 , a quaternary chalcogenide that is of interest for applications in nonlinear optics, are reported. Specifically, the thermal conductivity over a large temperature range and heat capacity are evaluated in light of the structural features of this material. Low thermal conductivity results from the complex unit cell as well as local dynamic disorder from Cd in the CdSe 4 tetrahedra in the crystal structure. Finally, the results and analyses reported herein are presented to enhance the fundamental understanding of the thermal properties of these materials, and can be related and applied to other quaternary chalcogenides that are of interest for energy-related applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Rice husk and charred husk amendments increase porewater and plant Si but water management determines grain As and Cd concentration

Abstract Purpose Rice is a staple crop worldwide and a silicon (Si) hyperaccumulator with Si levels reaching 5–10% of its mass; this can result in desilication and Si-deficiency if plant residues are not managed correctly. Rice is also uniquely subject to arsenic (As) and cadmium (Cd) contamination depending on soil conditions. Our goal is to quantify the effects of rice husk (a Si-rich milling byproduct) amendments and different water management strategies on rice uptake of Si, As, and Cd. Methods We employed 4 husk amendment treatments: Control (no husk), Husk (untreated husk), Biochar (husk pyrolyzed at 450 °C), and CharSil (husk combusted at > 1000 °C). Each of these amendments was studied under nonflooded, alternate wetting and drying (AWD), and flooded water management in a pot study. Porewater chemistry and mature plant elemental composition were measured. Results Husk and Biochar treatments, along with flooding, increased porewater and plant Si. Vegetative tissue As decreased with increasing porewater Si, but grain As and plant Cd were primarily controlled by water management. Grain As and Cd were inversely correlated and are simultaneously minimized in a redox potential (Eh) range of 225–275 mV in the studied soil. Ferrihydrite in root iron plaque decreased As translocation from porewater to grain, but amendments were not able to increase plaque ferrihydrite content. Conclusion We conclude moderate husk amendment rates (i.e., 4 years’ worth) with minimal pretreatment strongly increases rice Si content but may not be sufficient to decrease grain As in low Si and As soil.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5Si2PO12 by Materials Project

Cd5Si2PO12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.54 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with three equivalent CdO6 pentagonal pyramids, corners with two equivalent SiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.50 Å. In the third Cd site, Cd is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.76 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent CdO6 pentagonal pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cd and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Cd and one Si atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd and one P atom. In the fourth O site, O is bonded to three Cd and one Si atom to form a mixture of distorted edge and corner-sharing OCd3Si tetrahedra. In the fifth O site, O is bonded in a 3-coordinate geometry to two Cd and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Cd and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdNi by Materials Project

NiCd crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ni and six equivalent Cd atoms. All Ni–Ni bond lengths are 2.46 Å. There are three shorter (2.64 Å) and three longer (3.14 Å) Ni–Cd bond lengths. In the second Ni site, Ni is bonded in a 6-coordinate geometry to six equivalent Cd atoms. All Ni–Cd bond lengths are 2.53 Å. Cd is bonded in a 4-coordinate geometry to six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCdGe by Materials Project

EuCdGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 11-coordinate geometry to six equivalent Cd and five equivalent Ge atoms. There are a spread of Eu–Cd bond distances ranging from 3.35–3.58 Å. There are a spread of Eu–Ge bond distances ranging from 3.16–3.33 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Eu and four equivalent Ge atoms. There are a spread of Cd–Ge bond distances ranging from 2.83–2.96 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Eu and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗