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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgCd2(ClO2)6 by Materials Project

MgCd2(O4Cl3)2(O2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of sixteen hydrogen peroxide molecules and four MgCd2(O4Cl3)2 sheets oriented in the (0, 0, 1) direction. In each MgCd2(O4Cl3)2 sheet, Mg is bonded in a tetrahedral geometry to four O atoms. There are two shorter (1.98 Å) and two longer (2.08 Å) Mg–O bond lengths. Cd is bonded to five Cl atoms to form distorted edge-sharing CdCl5 square pyramids. There are a spread of Cd–Cl bond distances ranging from 2.54–3.06 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.63 Å. In the second O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnCl3O2 by Materials Project

KMnO2Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to two O and seven Cl atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.22–3.43 Å. Mn is bonded in a 6-coordinate geometry to two O and four Cl atoms. Both Mn–O bond lengths are 1.72 Å. There are a spread of Mn–Cl bond distances ranging from 2.27–2.63 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one Mn atom. In the second O site, O is bonded in a single-bond geometry to one K and one Mn atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Mn atoms. In the second Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent K and one Mn atom. In the third Cl site, Cl is bonded in a distorted see-saw-like geometry to three equivalent K and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePb2Cl3O5 by Materials Project

FePb2O5Cl3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one FePb2O5Cl3 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with two equivalent PbCl2O4 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four O and two Cl atoms to form distorted PbCl2O4 octahedra that share edges with two equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.12–2.37 Å. There are one shorter (2.47 Å) and one longer (2.57 Å) Pb–Cl bond lengths. In the second Pb site, Pb is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.51 Å. There are one shorter (2.51 Å) and one longer (2.87 Å) Pb–Cl bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Pb atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Pb atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one Pb atom. In the fourth O site, O is bonded in a distorted water-like geometry to two equivalent Fe and one Pb atom. In the fifth O site, O is bonded in a water-like geometry to two Pb atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Pb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Pb atom. In the third Cl site, Cl is bonded in a distorted L-shaped geometry to two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlCl3 by Materials Project

CsTlCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent TlCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.89–4.00 Å. Tl is bonded to six Cl atoms to form TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Tl–Cl bond lengths are 2.79 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ca(Cl2O)2 by Materials Project

Cs2Ca(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. There are one shorter (3.26 Å) and one longer (3.51 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.45–3.97 Å. Ca is bonded in an octahedral geometry to two equivalent O and four Cl atoms. Both Ca–O bond lengths are 2.32 Å. There are two shorter (2.72 Å) and two longer (2.90 Å) Ca–Cl bond lengths. O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Ca, and one Cl atom. The O–Cl bond length is 1.67 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to three equivalent Cs, one Ca, and one O atom. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Cs and one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNd(ClO)4 by Materials Project

KNd(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to two equivalent O and four equivalent Cl atoms. Both K–O bond lengths are 3.30 Å. There are two shorter (3.04 Å) and two longer (3.63 Å) K–Cl bond lengths. Nd is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Nd–O bond lengths are 2.37 Å. There are two shorter (2.71 Å) and two longer (2.95 Å) Nd–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a water-like geometry to one Nd and one Cl atom. The O–Cl bond length is 1.68 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Nd and one O atom. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent K and one Nd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga6CuSb7(TeCl3)8 by Materials Project

CuGa6Sb7(TeCl3)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cu–Cl bond lengths are 2.16 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.29 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.22 Å. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.20–2.23 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 3.05–3.07 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are one shorter (2.88 Å) and two longer (2.92 Å) Sb–Te bond lengths. The Sb–Cl bond length is 3.20 Å. In the third Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Te2- and three Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. There are a spread of Sb–Cl bond distances ranging from 3.25–3.38 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.95 Å. The Sb–Cl bond length is 3.25 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.87–4.07 Å. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.82–4.13 Å. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.69–3.99 Å. In the fourth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.61–4.14 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Cu1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Crystallographic Snapshots of Pre- and Post-Lanthanide Halide Hydrolysis─Reaction Products Captured by the 4-Amino-1,2,4-triazole Ligand

Reactions of lanthanide(III) chloride salts with 4-amino-1,2,4-triazole (4-NH 2 -1,2,4-Triaz) in azole melts have led to the isolation of both hydrolysis and non-hydrolysis products in the same synthesis with the inclusion of a variety of ligands, anions, and water, allowing us to capture crystallographic snapshots of different forms and intermediate hydrolysis fragments. The structural studies reported here include anhydrous and hydrated nonhydrolyzed complexes which were isolated alongside hydrolysis products giving oxide/hydroxide lanthanide(III) dimers, tetramers, and ultimately hexamers. The compounds isolated include [Nd 2 Cl 6 (μ 2 -4-NH 2 -1,2,4-Triaz) 4 (4-NH 2 -1,2,4-Triaz) 2 ], [Ce 2 Cl 4 (μ 2 -Cl) 2 (μ 2 -4-NH 2 -1,2,4-Triaz) 4 ] n , [Ce 2 (µ 2 -Cl) 4 (µ 2 -OH) 2 (µ 2 -4-NH 2 -1,2,4-Triaz) 2 ] n , [Ln 4 Cl 4 (µ 2 -Cl) 4 (µ 3 -OH) 4 (µ 2 -4-NH 2 -1,2,4-Triaz) 4 ] n •2nH 2 O (Ln = Ce, Nd), and [Ce 6 Cl 6 (µ 6 -O 0.5 )(µ 3 -Cl 0.5 ) 4 (µ 3 -Cl 0.75 ) 3 (µ 3 -OH) 0.75 (µ 2 -4-NH 2 -1,2,4-Triaz) 12 ((OH 2 ) 0.25 ) 2 ] 2 [CeCl 6 ][Cl 9 ]•xH 2 O. In all complexes all lanthanide atoms are pairwise connected via one or more 4-NH2-1,2,4-Triaz ligands and sometimes additional Cl - anions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Deciphering Photochemical Reaction Pathways of Aqueous Tetrachloroauric Acid by X-ray Transient Absorption Spectroscopy

Photolysis reaction pathways of [Au(III)Cl 4 ] - in aqueous solution have been investigated by time-resolved X-ray absorption spectroscopy. Ultraviolet excitation directly breaks the Au-Cl bond in [Au(III)Cl 4 ] - to form [Au(II)Cl 3 ] - that becomes highly reactive within 79 ps. Disproportionation of [Au(II)Cl 3 ] - generates [Au(I)Cl 2 ] - , which is stable for ≤ 10 mu s. In contrast, intense near-infrared lasers photolyze water to generate hydrated electrons, which then reduce [Au(III)Cl 4 ] - to [Au(II)Cl 3 ] - at 5 ns. Hydrated electrons further induce a chain reaction from [Au(II)Cl 3 ] - to [Au(0)Cl] - by successively removing one Cl - . The zero-valency Au anions quickly polymerize and condense to form Au nanoparticles, which become the dominating product after 400 s. Here our results reveal that the condensation of zero-valency Au starts with dimerization of gold clusters coordinated with chloride ions rather than direct condensation of pristine Au atoms.

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

Changing-look Active Galactic Nuclei from the Dark Energy Spectroscopic Instrument. I. Sample from the Early Data

Changing-look active galactic nuclei (CL AGNs) can be generally confirmed by the emergence (turn-on) or disappearance (turn-off) of broad emission lines (BELs), associated with a transient timescale (about 100 ~ 5000 days) that is much shorter than predicted by traditional accretion disk models. We carry out a systematic CL AGN search by crossmatching the spectra coming from the Dark Energy Spectroscopic Instrument and the Sloan Digital Sky Survey. Following previous studies, we identify CL AGNs based on Hα, Hβ, and Mg ii at z ≤ 0.75 and Mg ii, C iii], and C iv at z > 0.75. We present 56 CL AGNs based on visual inspection and three selection criteria, including 2 Hα, 34 Hβ, 9 Mg ii, 18 C iii], and 1 C iv CL AGN. Eight cases show simultaneous appearances/disappearances of two BELs. We also present 44 CL AGN candidates with significant flux variation of BELs, but remaining strong broad components. In the confirmed CL AGNs, 10 cases show additional CL candidate features for different lines. In this paper, we find: (1) a 24:32 ratio of turn-on to turn-off CL AGNs; (2) an upper-limit transition timescale ranging from 330 to 5762 days in the rest frame; and (3) the majority of CL AGNs follow the bluer-when-brighter trend. Our results greatly increase the current CL census (~30%) and would be conducive to exploring the underlying physical mechanism.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1993

Experimentally reproduced relict enstatite in porphyritic chondrules of enstatite chondrite composition

Experiments are presented that test a model for the origin of porphyritic pyroxene (PP) chondrules in enstatite chondrites that contain phenocrysts of enstatite with blue cathodoluminescence (CL) set in a matrix of radial, dendritic enstatite with red CL. Established one-atmosphere, gas-mixing techniques were used. Relict enstatite phenocrysts with blue CL in a matrix of coarsely radial to dendritic enstatite with red CL were successfully produced. The relict crystals are preserved in runs with a melt time of 36 minutes or less at 1537 C. The relicts remain angular with smooth crystal/melt interfaces, and thus melting has occurred uniformly. Partial melting does occur along fractures produced when the blue CL enstatite was initially grown and cooled through the proto/ortho enstatite transition with the attendent volume change. There is either reaction with the melt and diffusion of Mn and Cr into the blue CL En, or there is an overgrowth of red CL En along the fractures. The bulk of the relicts remain blue. The melt enclosing the relicts crystalized to a coarsely radial to dendritic to micro porphyritic texture comprised of enstatite that has a bright red CL with decreasing melt time. The blue CL En has Mn and Cr contents at or below detection limits of the electron probe as described in earlier studies and in natural blue CL En. In the red CL En in this study, the Mn, Al2O3, and Cr are at previously observed levels and the levels change rapidly.

Lofgren, Gary E.↗
NASA NTRS2018

Chlorine Isotopic Compositions of Apatite in Apollo 14 Rocks: Evidence for Widespread Vapor-Phase Metasomatism on the Lunar Nearside ~4 Billion Years Ago

Compared to most other planetary materials in the Solar System, some lunar rocks display high delta (sup 37) Cl signatures. Loss of Cl in a H<<Cl environment has been invoked to explain the heavy signatures observed in lunar samples, either during volcanic eruptions onto the lunar surface or during large scale degassing of the lunar magma ocean. To explore the conditions under which Cl isotope fractionation occurred in lunar basaltic melts, five Apollo 14 crystalline samples were selected (14053,19, 14072,13, 14073,9, 14310,171 along with basaltic clast 14321,1482) for in situ analysis of Cl isotopes using secondary ion mass spectrometry. Cl isotopes were measured within the mineral apatite, with delta (sup 37) Cl values ranging from +14.6 ± 1.6 per mille to +40.0 ± 2.9 per mille. These values expand the range previously reported for apatite in lunar rocks, and include some of the heaviest Cl isotope compositions measured in lunar samples to date. The data here do not display a trend between increasing rare earth elements contents and delta (sup 37) Cl values, reported in previous studies. Other processes that can explain the wide inter- and intra-sample variability of delta (sup 37) Cl values are explored. Magmatic degassing is suggested to have potentially played a role in fractionating Cl isotope in these samples. Degassing alone, however, could not create the wide variability in isotopic signatures. Our favored hypothesis, to explain small scale heterogeneity, is late-stage interaction with a volatile-rich gas phase, originating from devolatilization of lunar surface regolith rocks ~4 billion years ago. This period coincides with vapor-induced metasomastism recorded in other lunar samples collected at the Apollo 16 and 17 landing sites, pointing to the possibility of widespread volatile-induced metasomatism on the lunar nearside at that time, potentially attributed to the Imbrium formation event.

apatit↗
NASA NTRS2024

Sea Salt Reactivity Over the Northwest Atlantic: an in-Depth Look Using the Airborne ACTIVATE Dataset

Chloride (Cl−) displacement from sea salt particles is an extensively studied phenomenon with implications for human health, visibility, and the global radiation budget. Past works have investigated Cl− depletion over the northwest Atlantic (NWA); however, an updated, multi-seasonal, and geographically expanded account of sea salt reactivity over the region is needed. This study uses chemically resolved mass concentrations and meteorological data from the airborne Aerosol Cloud meTeorology Interactions oVer the western ATlantic Experiment (ACTIVATE) to quantify seasonal, spatial, and meteorological trends in Cl− depletion and to explore the importance of quantifying (1) non-sea salt sources of Na+ and (2) mass concentrations of lost Cl− (instead of relative amounts displaced). Lost Cl− mass concentrations are lowest in December–February and March, moderate around Bermuda in June, and highest in May (median losses of 0.04, 0.04, 0.66, and 1.76µgm−3, respectively), with losses in May that are high enough to potentially accelerate tropospheric oxidation rates. Inorganic acidic species can account for all Cl− depletion in December–February, March, and June near Bermuda but none of the lost Cl− in May, suggesting that organic acids may be of importance for Cl− displacement in certain months. Contributions of dust to Na+ are not important seasonally but may cause relevant overestimates of lost Cl− in smoke and dust plumes. Higher percentages of Cl− depletion often do not correspond to larger mass concentrations of lost Cl−, so it is highly recommended to quantify the latter to place depletion reactions in context with their role in atmospheric oxidation and radiative forcing.

ACTIVATE↗
DOE OSTI2020

Materials Data on Bi2Se4Cl7 by Materials Project

Bi2Se4Cl7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.39 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.39 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.57–3.30 Å. In the fourth Bi+3.50+ site, Bi+3.50+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.57–3.13 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a 2-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (2.35 Å) and one longer (2.37 Å) Se–Se bond lengths. There are one shorter (3.59 Å) and one longer (3.65 Å) Se–Cl bond lengths. In the second Se site, Se is bonded in a distorted T-shaped geometry to two Se and one Cl1- atom. There are one shorter (2.35 Å) and one longer (2.36 Å) Se–Se bond lengths. The Se–Cl bond length is 3.57 Å. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to two Se and two Cl1- atoms. The Se–Se bond length is 2.35 Å. There are one shorter (3.13 Å) and one longer (3.32 Å) Se–Cl bond lengths. In the fourth Se site, Se is bonded in a distorted water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the fifth Se site, Se is bonded in a 3-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (3.54 Å) and one longer (3.66 Å) Se–Cl bond lengths. In the sixth Se site, Se is bonded in a 4-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Se–Se bond lengths. There are one shorter (3.22 Å) and one longer (3.51 Å) Se–Cl bond lengths. In the seventh Se site, Se is bonded in a distorted L-shaped geometry to two Se atoms. In the eighth Se site, Se is bonded in a distorted T-shaped geometry to two Se and one Cl1- atom. The Se–Cl bond length is 3.45 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+3.50+ and one Se atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Bi+3.50+ and one Se atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi+3.50+ and one Se atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+3.50+ and two Se atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Bi+3.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+3.50+ atoms. In the ninth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Bi+3.50+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi+3.50+ and one Se atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+3.50+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+3.50+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+3.50+ and two Se atoms. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi+3.50+ and two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb(MnCl3)2 by Materials Project

RbCsMn2Cl6 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with two equivalent RbCl12 cuboctahedra, corners with four equivalent CsCl12 cuboctahedra, corners with six MnCl6 octahedra, faces with four CsCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with six MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.67–3.78 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight MnCl6 octahedra. There are six shorter (3.70 Å) and six longer (3.72 Å) Cs–Cl bond lengths. There are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent MnCl6 octahedra, faces with eight RbCl12 cuboctahedra, and faces with six equivalent MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (3.63 Å) and six longer (3.76 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with eight equivalent RbCl12 cuboctahedra, faces with two equivalent RbCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with eight MnCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.64–3.69 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share a cornercorner with one RbCl12 cuboctahedra, corners with two equivalent CsCl12 cuboctahedra, corners with three MnCl6 octahedra, faces with three CsCl12 cuboctahedra, faces with four RbCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mn–Cl bond distances ranging from 2.54–2.56 Å. In the second Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with three equivalent RbCl12 cuboctahedra, faces with four CsCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–Cl bond lengths are 2.55 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Rb1+, and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to one Cs1+, three Rb1+, and two equivalent Mn2+ atoms. The Cl–Cs bond length is 3.70 Å. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cs1+, one Rb1+, and two equivalent Mn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to one Cs1+, three Rb1+, and two equivalent Mn2+ atoms. Both Cl–Rb bond lengths are 3.69 Å. Both Cl–Mn bond lengths are 2.54 Å. In the fifth Cl1- site, Cl1- is bonded in a distorted linear geometry to three Cs1+, one Rb1+, and two Mn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mn2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted linear geometry to one Cs1+, three Rb1+, and two equivalent Mn2+ atoms. Both Cl–Mn bond lengths are 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4N3Cl11 by Materials Project

P4N3Cl11 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. There are one shorter (2.00 Å) and one longer (2.02 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There are one shorter (2.00 Å) and two longer (2.01 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.56 Å. There are one shorter (2.00 Å) and two longer (2.01 Å) P–Cl bond lengths. In the fourth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. There are one shorter (2.00 Å) and one longer (2.03 Å) P–Cl bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.16 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.55 Å. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cl–Cl bond distances ranging from 3.11–3.35 Å. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5Te6(ClO9)2 by Materials Project

Fe5(TeO3)6Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 2.03–2.54 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.47 Å. There are one shorter (3.27 Å) and one longer (3.35 Å) Te–Cl bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.61 Å. The Te–Cl bond length is 3.33 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Cl1- atoms. There is two shorter (1.91 Å) and one longer (1.95 Å) Te–O bond length. There are a spread of Te–Cl bond distances ranging from 3.01–3.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.80+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.31 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.80+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.80+, two Te4+, and one Cl1- atom. The O–Cl bond length is 3.32 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.80+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.80+, two Te4+, and two equivalent Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.57 Å) O–Cl bond lengths. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one Te4+ atom. Cl1- is bonded in a 6-coordinate geometry to six Te4+, six O2-, and two equivalent Cl1- atoms. There are one shorter (3.55 Å) and one longer (3.79 Å) Cl–Cl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH18OsN6(ClO2)4 by Materials Project

KH(O2Cl)4OsN6H15H2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen molecule; one OsN6H15 cluster; and one KH(O2Cl)4 sheet oriented in the (0, 0, 1) direction. In the OsN6H15 cluster, Os3+ is bonded in an octahedral geometry to six N+0.33- atoms. There are a spread of Os–N bond distances ranging from 1.89–2.22 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the KH(O2Cl)4 sheet, K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.87–3.43 Å. There are one shorter (3.16 Å) and one longer (3.25 Å) K–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.45 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗