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DOE OSTI2020

Materials Data on Pr(ClO2)3 by Materials Project

Pr(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Pr(O2Cl)3 sheet oriented in the (0, 1, 0) direction. Pr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.65 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.54 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.65 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.30 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH10(ClO6)3 by Materials Project

(Cu(H2O)5)2O2(ClO4)6 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of three copper pentahydrate molecules, three water molecules, and nine ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd15As9Cl2O37 by Materials Project

Cd15As9O37Cl2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are five inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with three CdClO5 pentagonal pyramids, corners with six AsO4 tetrahedra, and faces with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.33–2.42 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with three CdClO5 pentagonal pyramids, corners with six AsO4 tetrahedra, and faces with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.32–2.42 Å. In the third Cd site, Cd is bonded to five O and one Cl atom to form distorted CdClO5 pentagonal pyramids that share corners with eight CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.47 Å. The Cd–Cl bond length is 2.70 Å. In the fourth Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with eight CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.63 Å. In the fifth Cd site, Cd is bonded to five O and one Cl atom to form distorted CdClO5 pentagonal pyramids that share corners with eight CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.47 Å. The Cd–Cl bond length is 2.70 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CdO6 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CdO6 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the second O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the third O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Cd and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Cd and one As atom. In the tenth O site, O is bonded to three Cd and one As atom to form distorted edge-sharing OCd3As tetrahedra. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Cd and one As atom. In the twelfth O site, O is bonded to three Cd and one As atom to form distorted edge-sharing OCd3As tetrahedra. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Cd atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal planar geometry to three equivalent Cd atoms. In the second Cl site, Cl is bonded in a trigonal planar geometry to three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnCl3O4 by Materials Project

SnO4Cl3 is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SnO4Cl3 clusters. Sn is bonded in a 6-coordinate geometry to three O and three Cl atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.14 Å. There are a spread of Sn–Cl bond distances ranging from 2.34–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent Sn and one O atom. The O–O bond length is 1.79 Å. In the second O site, O is bonded in a single-bond geometry to one Sn atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.22 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCoCl3O2 by Materials Project

RbCoO2Cl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb is bonded in a distorted q6 geometry to two equivalent O and eight Cl atoms. Both Rb–O bond lengths are 3.23 Å. There are a spread of Rb–Cl bond distances ranging from 3.36–3.72 Å. Co is bonded to two equivalent O and four Cl atoms to form distorted corner-sharing CoCl4O2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Co–O bond lengths are 1.67 Å. There are two shorter (2.31 Å) and two longer (2.43 Å) Co–Cl bond lengths. O is bonded in a single-bond geometry to one Rb and one Co atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Co atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to three equivalent Rb and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrN(ClO)4 by Materials Project

PrN(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two PrN(OCl)4 ribbons oriented in the (1, 0, 0) direction. Pr is bonded in a 6-coordinate geometry to four O and two equivalent Cl atoms. There are two shorter (2.36 Å) and two longer (2.75 Å) Pr–O bond lengths. Both Pr–Cl bond lengths are 2.68 Å. N is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both N–O bond lengths are 1.22 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.61 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one N atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Pr atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2ClO3 by Materials Project

Cu2O3Cl crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent O atoms to form distorted edge-sharing CuO6 octahedra. All Cu–O bond lengths are 1.97 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the third Cu site, Cu is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Cu–Cl bond lengths. In the fourth Cu site, Cu is bonded to four O and two Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–1.90 Å. Both Cu–Cl bond lengths are 2.63 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to three equivalent Cu atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to three Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuCl3O2 by Materials Project

(CuOCl3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two oxygen molecules and two CuOCl3 clusters. In each CuOCl3 cluster, Cu is bonded to one O and four Cl atoms to form distorted edge-sharing CuCl4O square pyramids. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.22–2.34 Å. O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the third Cl site, Cl is bonded in a water-like geometry to two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20P12Br(ClO16)3 by Materials Project

Sr20P12Br(O16Cl)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.92 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a 8-coordinate geometry to six O and two Cl atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.98 Å. There are one shorter (3.13 Å) and one longer (3.14 Å) Sr–Cl bond lengths. In the sixth Sr site, Sr is bonded in a 3-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.45–2.97 Å. The Sr–Br bond length is 3.16 Å. The Sr–Cl bond length is 3.15 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. Br is bonded to six equivalent Sr atoms to form BrSr6 octahedra that share faces with two equivalent ClSr6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to six Sr atoms to form ClSr6 octahedra that share a faceface with one BrSr6 octahedra and a faceface with one ClSr6 octahedra. In the second Cl site, Cl is bonded to six equivalent Sr atoms to form face-sharing ClSr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrIClO13 by Materials Project

PrO7IO2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four oxygen molecules; four ClO4 clusters; and one PrO7I sheet oriented in the (1, 0, 0) direction. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the PrO7I sheet, Pr is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.26–2.88 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (2.00 Å) and one longer (2.03 Å) O–I bond lengths. In the second O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one Pr and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.93 Å. In the sixth O site, O is bonded in an L-shaped geometry to one Pr and one O atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.94 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2I2ClO6 by Materials Project

K2O6I2Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of K–O bond distances ranging from 2.75–2.90 Å. There are one shorter (3.24 Å) and one longer (3.29 Å) K–Cl bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of K–O bond distances ranging from 2.73–3.17 Å. There are one shorter (3.25 Å) and one longer (3.30 Å) K–Cl bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.81 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one K and two I atoms. There are one shorter (1.86 Å) and one longer (2.67 Å) O–I bond lengths. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.80 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.83 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted trigonal non-coplanar geometry to three O and one Cl atom. The I–Cl bond length is 3.12 Å. In the second I site, I is bonded in a 3-coordinate geometry to four O and one Cl atom. The I–Cl bond length is 3.10 Å. Cl is bonded to four K and two I atoms to form distorted corner-sharing ClK4I2 octahedra. The corner-sharing octahedra tilt angles range from 10–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3TiCl5O4 by Materials Project

Pr3TiO4Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Pr–O bond lengths are 2.27 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.28 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Pr–O bond lengths are 2.28 Å. There are a spread of Pr–Cl bond distances ranging from 2.97–3.27 Å. In the third Pr3+ site, Pr3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both Pr–O bond lengths are 2.29 Å. There are a spread of Pr–Cl bond distances ranging from 3.00–3.42 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is three shorter (1.85 Å) and two longer (2.04 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pr3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pr3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.27 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pr3+ and one Ti4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 3.35 Å. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to five Pr3+, two O2-, and six Cl1- atoms. There are two shorter (3.46 Å) and two longer (3.49 Å) Cl–Cl bond lengths. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Cl1- atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Cl1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH2(ClO2)2 by Materials Project

NiH2(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NiH2(O2Cl)2 clusters. Ni is bonded in a 5-coordinate geometry to four O and one Cl atom. There are a spread of Ni–O bond distances ranging from 1.75–2.05 Å. The Ni–Cl bond length is 2.48 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ni and two H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one Cl atom. The O–Cl bond length is 1.59 Å. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to one Ni atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Development towards stable chlorine isotope measurements of astromaterials using the modified Middleton source of an accelerator mass spectrometer

The volatile element Cl can be lost during the formation and evolution of planetary bodies, leading to fractionation of its two stable isotopes 35 Cl and 37 Cl. Chlorine isotope variations (reported as δ 37 Cl in parts per thousand (‰) relative to Standard Mean Ocean Chloride, SMOC) are documented to exceed 80‰ between different lunar rock samples and have been variably interpreted as the fingerprint of degassing during accretion, magma ocean, or volcanic portions of lunar history. The large intersample and intrasample variations observed by both bulk isotope ratio mass spectrometry (IRMS) and in-situ secondary ion mass spectrometry (SIMS) methods are difficult to interpret in part because of a paucity of bulk Cl isotope measurements. This lack of high-precision bulk data is due to the relative rarity of IRMS laboratories capable of making these high precision measurements on small samples of precious planetary materials such as those returned by human or robotic exploration. Here we present a new method for performing high precision δ 37 Cl measurements using the modified Middleton ion source of an existing accelerator mass spectrometer. For samples with as little as 1 μg Cl–the equivalent of 2–4 mm 3 of a typical lunar rock sample–the average cathode accuracy is ~1‰. Finally, cathode reproducibility is typically ~1‰ (2σ) for samples with at least 10 μg of Cl, increasing to ~3–6‰ for aliquots with ~1–2 μg Cl, similar to published SIMS results and sufficient to study astromaterials from the Moon, Mars, or 4 Vesta, which have tens of ‰ observed variations.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

Phagosomal chloride dynamics in the alveolar macrophage

Acidification in intracellular organelles is tightly linked to the influx of Cl – counteracting proton translocation by the electrogenic V-ATPase. We quantified the dynamics of Cl – transfer accompanying cargo incorporation into single phagosomes in alveolar macrophages (AMs). Phagosomal Cl – concentration and acidification magnitude were followed in real time with maximal acidification achieved at levels of approximately 200 mM. Live cell confocal microscopy verified that phagosomal Cl – influx utilized predominantly the Cl – channel CFTR. Relative levels of elemental chlorine (Cl) in hard X-ray fluorescence microprobe (XFM) analysis within single phagosomes validated the increase in Cl – content. XFM revealed the complex interplay between elemental K content inside the phagosome and changes in Cl – during phagosomal particle uptake. Cl – -dependent changes in phagosomal membrane potential were obtained using second harmonic generation (SHG) microscopy. These studies provide a mechanistic insight for screening studies in drug development targeting pulmonary inflammatory disease.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Cleavable quaternary oxychlorides with high magnetic ordering temperatures

Quaternary oxychlorides derived from Ruddlesden–Popper 3d transition metal oxides offer a route to cleavable crystals with bulk antiferromagnetic ordering temperatures reaching at least 550 K. Here, we study the magnetic, optical, and mechanical behavior of Sr 2 FeO 3 Cl, Ca 2 FeO 3 Cl, Ca 3 Fe 2 O 5 Cl 2 , and Sr 3 Fe 2 O 5 Cl 2 . Through optical absorption measurements, we show that these antiferromagnetic semiconductors have optical band gaps of ≈2.1(1) eV. The magnetic ordering symmetries and temperatures were probed by neutron powder diffraction and Mössbauer spectroscopy on polycrystalline samples, demonstrating Néel temperatures (T N ) near room temperature in the single layer Sr 2 FeO 3 Cl (T N ≈ 311 K) and Ca 2 FeO 3 Cl (T N ≈ 360 K), and the double-layer compound Sr 3 Fe 2 O 5 Cl 2 has T N ≈ 545 K. The high-spin moments of Fe 3+ lie within the basal plane and the magnetic structures are compensated within each magnetic layer and characterized by magnetic propagation vectors k = ($\frac{1}{2}$ $\frac{1}{2}$ 0). Magnetization results demonstrate the quasi-2D nature of the magnetism, with a broad maximum in the susceptibility near 2T N for Sr 2 FeO 3 Cl. Scotch tape tests and mechanical exfoliation onto SiO 2 confirm the micaceous nature of these crystals with cleavage down to a single unit cell (two magnetic layers) achieved for Sr 3 Fe 2 O 5 Cl 2 . In conclusion, this paper highlights strong antiferromagnetic interactions, semiconducting band gaps, and cleavability of quaternary Fe-based oxychlorides and motivates future work on crystals and exfoliated flakes of these and related oxyhalide systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeH8(ClO2)2 by Materials Project

BeH8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.62–1.64 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.15 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.14 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.09 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four H1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4N3Cl11 by Materials Project

P4N3Cl11 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three equivalent N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. All P–N bond lengths are 1.60 Å. The P–Cl bond length is 2.04 Å. 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 1.56 Å. There are a spread of P–Cl bond distances ranging from 1.99–2.02 Å. N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are five 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 3.77 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.24 Å. 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 3.14 Å. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Cl1- atoms.

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