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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Diverse fates of ancient horizontal gene transfers in extremophilic red algae

Abstract Horizontal genetic transfer (HGT) is a common phenomenon in eukaryotic genomes. However, the mechanisms by which HGT‐derived genes persist and integrate into other pathways remain unclear. This topic is of significant interest because, over time, the stressors that initially favoured the fixation of HGT may diminish or disappear. Despite this, the foreign genes may continue to exist if they become part of a broader stress response or other pathways. The conventional model suggests that the acquisition of HGT equates to adaptation. However, this model may evolve into more complex interactions between gene products, a concept we refer to as the ‘Integrated HGT Model’ (IHM). To explore this concept further, we studied specialized HGT‐derived genes that encode heavy metal detoxification functions. The recruitment of these genes into other pathways could provide clear examples of IHM. In our study, we exposed two anciently diverged species of polyextremophilic red algae from the Galdieria genus to arsenic and mercury stress in laboratory cultures. We then analysed the transcriptome data using differential and coexpression analysis. Our findings revealed that mercury detoxification follows a ‘one gene‐one function’ model, resulting in an indivisible response. In contrast, the ars H gene in the arsenite response pathway demonstrated a complex pattern of duplication, divergence and potential neofunctionalization, consistent with the IHM. Our research sheds light on the fate and integration of ancient HGTs, providing a novel perspective on the ecology of extremophiles.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Co-occurrence of antibiotic, biocide, and heavy metal resistance genes in bacteria from metal and radionuclide contaminated soils at the Savannah River Site

Contaminants such as heavy metals may contribute to the dissemination of antimicrobial resistance (AMR)by enriching resistance gene determinants via co-selection mechanisms. In the present study, a survey was performed on soils collected from four areas at the Savannah River Site (SRS), South Carolina, USA, with varying contaminant profiles: relatively pristine(Upper Three Runs), heavy metals (Ash Basins), radionuclides (Pond B) and heavy metal and radionuclides (Tim’s Branch). Using 16S rRNA gene amplicon sequencing, we explored the structure and diversity of soil bacterial communities. Sites with legacies of metal and/or radionuclide contamination displayed significantly lower bacterial diversity compared to the reference site. Metagenomic analysis indicated that multidrug and vancomycin antibiotic resistance genes (ARGs) and metal resistance genes (MRGs) including those associated with copper, arsenic, iron, nickel and zinc were prominent in all soils including the reference site. However, significant differences were found in the relative abundance and diversity of certain ARGs and MRGs in soils with metal/radionuclide contaminated soils compared to the reference site. Co-occurrence patterns revealed significant ARG/MRG subtypes in predominant soil taxa including Acidobacteriaceae, Bradyrhizobium, Mycobacterium, Streptomyces, Verrumicrobium, Actinomadura and Solirubacterales. Overall, the study emphasizes the potential risk of human activities on the dissemination of AMR in the environment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Inorganic Hydrogeochemistry in the 21st Century

Abstract Chemical and isotopic processes occur in every segment of the hydrological cycle. Hydrogeochemistry—the subdiscipline that studies these processes—has seen a transformation from “witch's brew” to credible science since 2000. Going forward, hydrogeochemical research and applications are critical to meeting urgent societal needs of climate change mitigation and clean energy, such as (1) removing CO 2 from the atmosphere and storing gigatons of CO 2 in soils and aquifers to achieve net‐zero emissions, (2) securing critical minerals in support of the transition from fossil fuels to renewable energies, and (3) protecting water resources by adapting to a warming climate. In the last two decades, we have seen extensive activity and progress in four research areas of hydrogeochemistry related to water‐rock interactions: arsenic contamination of groundwater; the use of isotopic and chemical tracers to quantify groundwater recharge and submarine groundwater discharge; the kinetics of chemical reactions and the mineral‐water interface's control of contaminant fate and transport; and the transformation of geochemical modeling from an expert‐only exercise to a widely accessible tool. In the future, embracing technological advances in machine learning, cyberinfrastructure, and isotope analytical tools will allow breakthrough research and expand the role of hydrogeochemistry in meeting society's needs for climate change mitigation and the transition from fossil fuels to renewable energies.

Zhu, Chen (ORCID:0000000153746787)↗
DOE OSTI2020

Genome-Resolved Metagenomics and Detailed Geochemical Speciation Analyses Yield New Insights into Microbial Mercury Cycling in Geothermal Springs

Geothermal systems emit substantial amounts of aqueous, gaseous, and methylated mercury, but little is known about microbial influences on mercury speciation. Here, we report results from genome-resolved metagenomics and mercury speciation analysis of acidic warm springs in the Ngawha Geothermal Field (< 55°C, pH < 4.5), Northland Region, Aotearoa New Zealand. Our aim was to identify the microorganisms genetically equipped for mercury methylation, demethylation, or Hg(II) reduction to volatile Hg(0) in these springs. Dissolved total and methylated mercury concentrations in two adjacent springs with different mercury speciation ranked among the highest reported from natural sources (250 to 16,000 ng liter -1 and 0.5 to 13.9 ng liter -1 , respectively). Total solid mercury concentrations in spring sediments ranged from 1,274 to 7,000 μg g -1 . In the context of such ultrahigh mercury levels, the geothermal microbiome was unexpectedly diverse and dominated by acidophilic and mesophilic sulfur- and iron-cycling bacteria, mercury- and arsenic-resistant bacteria, and thermophilic and acidophilic archaea. By integrating microbiome structure and metagenomic potential with geochemical constraints, we constructed a conceptual model for biogeochemical mercury cycling in geothermal springs. The model includes abiotic and biotic controls on mercury speciation and illustrates how geothermal mercury cycling may couple to microbial community dynamics and sulfur and iron biogeochemistry.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

The Safe Urban Harvests Study: A Community-Driven Cross-Sectional Assessment of Metals in Soil, Irrigation Water, and Produce from Urban Farms and Gardens in Baltimore, Maryland

BACKGROUND: Emerging evidence suggests social, health, environmental, and economic benefits of urban agriculture (UA). However, limited work has characterized the risks from metal contaminant exposures faced by urban growers and consumers of urban-grown produce. OBJECTIVES: We aimed to answer community-driven questions about the safety of UA and the consumption of urban-grown produce by measuring concentrations of nine metals in the soil, irrigation water, and urban-grown produce across urban farms and gardens in Baltimore, Maryland. METHODS: We measured concentrations of 6 nonessential [arsenic (As), barium (Ba), cadmium (Cd), chromium (Cr), lead (Pb), nickel (Ni)] and three essential [copper (Cu), manganese (Mn), zinc (Zn)] metals in soil, irrigation water, and 13 types of urban-grown produce collected from 104 UA sites. We compared measured concentrations to existing public health guidelines and analyzed relationships between urban soil and produce concentrations. In the absence of guidelines for metals in produce, we compared metals concentrations in urban-grown produce with those in produce purchased from farmers markets and grocery stores (both conventionally grown and U.S. Department of Agriculture–certified organic). RESULTS: Mean concentrations of all measured metals in irrigation water were below public health guidelines. Mean concentrations of nonessential metals in growing area soils were below public health guidelines for Ba, Cd, Pb, and Ni and at or below background for As and Cr. Though we observed a few statistically significant differences in concentrations between urban and nonurban produce items for some combinations, no consistent or discernable patterns emerged. DISCUSSION: Screening soils for heavy metals is a critical best practice for urban growers. Given limitations in existing public health guidelines for metals in soil, irrigation water, and produce, additional exposure assessment is necessary to quantify potential human health risks associated with exposure to nonessential metals when engaging in UA and consuming urban-grown produce. Conversely, the potential health benefits of consuming essential metals in urban-grown produce also merit further research. https://doi.org/10.1289/EHP9431

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on As(S8I)3 by Materials Project

As(S)24(I)3 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three arsenic molecules, nine hydriodic acid molecules, and nine octasulfur molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNiAs by Materials Project

MnNiAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four arsenic molecules, four manganese molecules, and four nickel molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As(CN)3 by Materials Project

As(CN)3 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four arsenic cyanide molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one As3- and one N3- atom. The C–As bond length is 1.95 Å. The C–N bond length is 1.17 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.93 Å. The C–N bond length is 1.17 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.95 Å. The C–N bond length is 1.17 Å. As3- is bonded in a distorted T-shaped geometry to three C4+ atoms. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As(CN)3 by Materials Project

As(CN)3 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four arsenic cyanide molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.98 Å. The C–N bond length is 1.16 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.97 Å. The C–N bond length is 1.17 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.96 Å. The C–N bond length is 1.17 Å. As3- is bonded in a distorted T-shaped geometry to three C4+ atoms. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As8S9 by Materials Project

(As)3(As4S5)2As11S13(SSAs)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of three arsenic molecules; one As11S13 cluster; one As4S5 cluster; and one SSAs ribbon oriented in the (1, 0, 0) direction. In the As11S13 cluster, there are eleven inequivalent As+2.25+ sites. In the first As+2.25+ site, As+2.25+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) As–S bond lengths. In the second As+2.25+ site, As+2.25+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.29 Å) As–S bond lengths. In the third As+2.25+ site, As+2.25+ is bonded in a distorted water-like geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–3.01 Å. In the fourth As+2.25+ site, As+2.25+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.36 Å. In the fifth As+2.25+ site, As+2.25+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) As–S bond lengths. In the sixth As+2.25+ site, As+2.25+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) As–S bond lengths. In the seventh As+2.25+ site, As+2.25+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.42 Å) As–S bond lengths. In the eighth As+2.25+ site, As+2.25+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.36 Å) and one longer (2.90 Å) As–S bond lengths. In the ninth As+2.25+ site, As+2.25+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.32 Å. In the tenth As+2.25+ site, As+2.25+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.33 Å. In the eleventh As+2.25+ site, As+2.25+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.21 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.25+ atoms. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two As+2.25+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.25+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.25+ and one S2- atom. The S–S bond length is 1.99 Å. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to one As+2.25+ and one S2- atom. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two As+2.25+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one As+2.25+ and one S2- atom. The S–S bond length is 2.01 Å. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.25+ and one S2- atom. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.25+ and one S2- atom. In the tenth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.25+ and one S2- atom. The S–S bond length is 2.06 Å. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to two As+2.25+ atoms. In the twelfth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.25+ and one S2- atom. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.25+ atoms. In the As4S5 cluster, there are eight inequivalent As+2.25+ sites. In the first As+2.25+ site, As+2.25+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.44 Å. In the second As+2.25+ site, As+2.25+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.95 Å. In the third As+2.25+ site, As+2.25+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.42 Å) As–S bond lengths. In the fourth As+2.25+ site, As+2.25+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.99 Å. In the fifth As+2.25+ site, As+2.25+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.29 Å. In the sixth As+2.25+ site, As+2.25+ is bonded in a T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.34–2.70 Å. In the seventh As+2.25+ site, As+2.25+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.17 Å) and one longer (2.76 Å) As–S bond lengths. In the eighth As+2.25+ site, As+2.25+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.13–2.56 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+2.25+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three As+2.25+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three As+2.25+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As+2.25+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one As+2.25+ and one S2- atom. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a single-bond geometry to one As+2.25+ atom. In the seventh S2- site, S2- is bonded in a single-bond geometry to one As+2.25+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two As+2.25+ and one S2- atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one As+2.25+ and one S2- atom. The S–S bond length is 2.04 Å. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two As+2.25+ and one S2- atom. In the SSAs ribbon, there are two inequivalent As+2.25+ sites. In the first As+2.25+ site, As+2.25+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.31 Å) As–S bond lengths. In the second As+2.25+ site, As+2.25+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+2.25+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As+2.25+ and one S2- atom. The S–S bond length is 2.06 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. The S–S bond length is 2.07 Å. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.25+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS by Materials Project

SAs crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two $l^{1}-arsanylsulfanylarsenic molecules, two arsenic molecules, two arsinothious acid (9ci) molecules, two As4S5 clusters, one As5S7 cluster, and one SAs cluster. In each As4S5 cluster, there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. In the second As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the third As2+ site, As2+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.38 Å) and one longer (2.85 Å) As–S bond lengths. In the fourth As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As2+ and one S2- atom. The S–S bond length is 2.00 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.03 Å. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one As2+ and one S2- atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the As5S7 cluster, there are five inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.41 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a distorted single-bond geometry to two S2- atoms. There are one shorter (2.35 Å) and one longer (2.98 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the fourth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the fifth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.35 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As2+ and one S2- atom. The S–S bond length is 1.99 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.04 Å. In the third S2- site, S2- is bonded in a water-like geometry to one As2+ and one S2- atom. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to one As2+ and one S2- atom. The S–S bond length is 2.01 Å. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two As2+ and one S2- atom. The S–S bond length is 2.18 Å. In the seventh S2- site, S2- is bonded in a water-like geometry to two S2- atoms. In the SAs cluster, there are three inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the third As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As12S13 by Materials Project

As(SAs)9As14S17 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one arsenic molecule, one As14S17 cluster, and one SAs cluster. In the As14S17 cluster, there are fourteen inequivalent As+2.17+ sites. In the first As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.19 Å. In the second As+2.17+ site, As+2.17+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.35 Å. In the third As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) As–S bond lengths. In the fourth As+2.17+ site, As+2.17+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.62 Å) As–S bond lengths. In the fifth As+2.17+ site, As+2.17+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.39 Å) As–S bond lengths. In the sixth As+2.17+ site, As+2.17+ is bonded in a T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.70 Å. In the seventh As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.25 Å. In the eighth As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) As–S bond lengths. In the ninth As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the tenth As+2.17+ site, As+2.17+ is bonded in a distorted single-bond geometry to one S2- atom. The As–S bond length is 2.45 Å. In the eleventh As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.36 Å. In the twelfth As+2.17+ site, As+2.17+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.07–2.97 Å. In the thirteenth As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.37 Å. In the fourteenth As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.10 Å) and one longer (2.43 Å) As–S bond lengths. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one As+2.17+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one As+2.17+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one S2- atom. The S–S bond length is 1.98 Å. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.03 Å. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. In the sixth S2- site, S2- is bonded in a bent 120 degrees geometry to two As+2.17+ atoms. In the seventh S2- site, S2- is bonded in a bent 120 degrees geometry to two As+2.17+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.01 Å. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two As+2.17+ and one S2- atom. The S–S bond length is 2.07 Å. In the tenth S2- site, S2- is bonded in a distorted single-bond geometry to one As+2.17+ and one S2- atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one As+2.17+ and one S2- atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three As+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.01 Å. In the fourteenth S2- site, S2- is bonded in a distorted L-shaped geometry to two As+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to two As+2.17+ and one S2- atom. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to three As+2.17+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. In the SAs cluster, there are nine inequivalent As+2.17+ sites. In the first As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.43 Å) As–S bond lengths. In the second As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 3.05 Å. In the third As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the fourth As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the fifth As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.41 Å) As–S bond lengths. In the sixth As+2.17+ site, As+2.17+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.33 Å) As–S bond lengths. In the seventh As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.22 Å. In the eighth As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.33 Å) As–S bond lengths. In the ninth As+2.17+ site, As+2.17+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.58 Å) As–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two As+2.17+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.17+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.02 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two As+2.17+ and one S2- atom. The S–S bond length is 2.06 Å. In the fifth S2- site, S2- is bonded in a water-like geometry to one As+2.17+ and one S2- atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three As+2.17+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.07 Å. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As24S25 by Materials Project

AsAs15S17(SAs)8 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one arsenic molecule; three SAs clusters; and one As15S17 ribbon oriented in the (1, 0, 0) direction. In one of the SAs clusters, there are two inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the second As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. In one of the SAs clusters, there are three inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the second As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.37 Å) As–S bond lengths. In the third As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.32 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one As+2.08+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two As+2.08+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two As+2.08+ atoms. In one of the SAs clusters, there are three inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) As–S bond lengths. In the second As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the third As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+2.08+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. In the As15S17 ribbon, there are fifteen inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.43 Å) As–S bond lengths. In the second As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.25 Å. In the third As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.32 Å. In the fourth As+2.08+ site, As+2.08+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.07–3.00 Å. In the fifth As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.33 Å) As–S bond lengths. In the sixth As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.29 Å. In the seventh As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.71 Å) As–S bond lengths. In the eighth As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) As–S bond lengths. In the ninth As+2.08+ site, As+2.08+ is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (2.30 Å) and one longer (2.38 Å) As–S bond lengths. In the tenth As+2.08+ site, As+2.08+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.81 Å. In the eleventh As+2.08+ site, As+2.08+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) As–S bond lengths. In the twelfth As+2.08+ site, As+2.08+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.18 Å) and one longer (2.54 Å) As–S bond lengths. In the thirteenth As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the fourteenth As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.38 Å) As–S bond lengths. In the fifteenth As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.18 Å) and one longer (2.29 Å) As–S bond lengths. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in an L-shaped geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two As+2.08+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.10 Å. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.08+ atoms. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to two As+2.08+ atoms. In the seventh S2- site, S2- is bonded in an L-shaped geometry to two As+2.08+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two As+2.08+ and one S2- atom. The S–S bond length is 2.07 Å. In the ninth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As+2.08+ and one S2- atom. In the tenth S2- site, S2- is bonded in a single-bond geometry to one As+2.08+ atom. In the eleventh S2- site, S2- is bonded in a bent 120 degrees geometry to two As+2.08+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.08+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three As+2.08+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.08+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two As+2.08+ and one S2- atom. In the seventeenth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As+2.08+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS by Materials Project

SAs crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two arsenic compounds molecules; one As4S3 cluster; one SAs cluster; one SSAs cluster; one As3S4 ribbon oriented in the (1, 0, 0) direction; and two SAs ribbons oriented in the (1, 0, 0) direction. In the As4S3 cluster, there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.27 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the third As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) As–S bond lengths. In the fourth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the SAs cluster, there are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the second As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the SSAs cluster, there are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.30 Å) and one longer (2.35 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.35 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) S–S bond lengths. In the third S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the As3S4 ribbon, there are three inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.36 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.33 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In one of the SAs ribbons, there are five inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.11–2.86 Å. In the third As2+ site, As2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.32 Å. In the fourth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the fifth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one As2+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three As2+ atoms. In one of the SAs ribbons, there are six inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.34 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.33 Å. In the fourth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the fifth As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.27 Å) As–S bond lengths. In the sixth As2+ site, As2+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.30 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3SbAs by Materials Project

Sr3SbAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Sr3Sb framework. In the Sr3Sb framework, Sr2+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Sr–Sb bond lengths are 3.06 Å. Sb3- is bonded to six equivalent Sr2+ atoms to form corner-sharing SbSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3AsP by Materials Project

Sr3PAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Sr3P framework. In the Sr3P framework, Sr2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Sr–P bond lengths are 2.85 Å. P3- is bonded to six equivalent Sr2+ atoms to form corner-sharing PSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3As2 by Materials Project

Sr3AsAs is alpha Rhenium trioxide-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Sr3As framework. In the Sr3As framework, Sr2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Sr–As bond lengths are 2.90 Å. As3- is bonded to six equivalent Sr2+ atoms to form corner-sharing AsSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3As2 by Materials Project

Ba3AsAs is alpha Rhenium trioxide-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Ba3As framework. In the Ba3As framework, Ba2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ba–As bond lengths are 3.09 Å. As3- is bonded to six equivalent Ba2+ atoms to form corner-sharing AsBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗