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DOE OSTI2020

Materials Data on Dy(ClO2)3 by Materials Project

Dy(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Dy(O2Cl)3 sheet oriented in the (0, 1, 0) direction. Dy is bonded in an octahedral geometry to six O atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Dy and one Cl atom. The O–Cl bond length is 1.56 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Dy and one Cl atom. The O–Cl bond length is 1.70 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Dy 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 linear geometry to two O atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCoH16(ClO2)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3W(ClO2)3 by Materials Project

Ce3W(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.63 Å. There are a spread of Ce–Cl bond distances ranging from 3.00–3.07 Å. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Ce3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OCe3W tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCrH18N6(ClO2)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ClO2)2 by Materials Project

Ca(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ca(O2Cl)2 ribbon oriented in the (1, 0, 0) direction. Ca is bonded in a 5-coordinate geometry to five O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.28–2.62 Å. The Ca–Cl bond length is 3.02 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.67 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.63 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
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 Sr3Co2(ClO2)2 by Materials Project

Sr3Co2(O2Cl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.60 Å. There are four shorter (3.10 Å) and one longer (3.42 Å) Sr–Cl bond lengths. Co2+ is bonded to four equivalent O2- and one Cl1- atom to form corner-sharing CoClO4 square pyramids. All Co–O bond lengths are 2.04 Å. The Co–Cl bond length is 2.65 Å. O2- is bonded to four Sr2+ and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Fe2(ClO2)2 by Materials Project

Sr3Fe2(O2Cl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.65 Å. There are four shorter (3.13 Å) and one longer (3.25 Å) Sr–Cl bond lengths. Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and one Cl1- atom. All Fe–O bond lengths are 2.04 Å. The Fe–Cl bond length is 2.94 Å. O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb2(ClO2)2 by Materials Project

CuPb2(O2Cl)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one CuPb2(O2Cl)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a 4-coordinate geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 1.84 Å. The Cu–Cl bond length is 2.67 Å. Pb4+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Pb–O bond lengths are 2.27 Å. Both Pb–Cl bond lengths are 3.14 Å. O2- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent Pb4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Pb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Nb(ClO2)3 by Materials Project

Pr3Nb(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pr+3.33+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.67 Å. There are a spread of Pr–Cl bond distances ranging from 3.02–3.09 Å. Nb5+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Pr+3.33+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OPr3Nb tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Pr+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH16C4N8(ClO2)2 by Materials Project

CaC4N8H16(O2Cl)2 is Protactinium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CaC4N8H16(O2Cl)2 clusters. Ca2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Ca–O bond lengths. Both Ca–Cl bond lengths are 2.84 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Ca2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ta(ClO2)3 by Materials Project

La3Ta(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to six equivalent O and four equivalent Cl atoms. There are a spread of La–O bond distances ranging from 2.45–2.70 Å. There are a spread of La–Cl bond distances ranging from 3.05–3.11 Å. Ta is bonded in a distorted pentagonal pyramidal geometry to six equivalent O atoms. All Ta–O bond lengths are 2.01 Å. O is bonded to three equivalent La and one Ta atom to form a mixture of distorted corner and edge-sharing OLa3Ta tetrahedra. Cl is bonded in a see-saw-like geometry to four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3H24Ru(ClO2)6 by Materials Project

(Li(H2O)4)3RuCl6 is Tungsten Carbide-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ruthenium(6+) hexachloride molecules and four Li(H2O)4 clusters. In each Li(H2O)4 cluster, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are two shorter (2.14 Å) and four longer (2.16 Å) Li–O bond lengths. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3W(ClO2)3 by Materials Project

Eu3W(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Eu3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.66 Å. There are a spread of Eu–Cl bond distances ranging from 2.97–3.05 Å. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 1.95 Å. O2- is bonded to three equivalent Eu3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OEu3W tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Eu3+ 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 OSTI2021

Origin of the isotopic composition of natural perchlorate: Experimental results for the impact of reaction pathway and initial ClO x reactant

Natural perchlorate (ClO 4 - ) exists in many places on Earth, in lunar regolith, meteorites, and on the surface of Mars. Terrestrial natural ClO 4 - has widely variable Cl and O stable isotopic compositions (δ 37 Cl, δ 18 O, Δ 17 O). The δ 18 O and Δ 17 O values of ClO 4 - from the most hyper-arid locations co-vary. ClO 4 - from less arid areas has relatively little 17 O excess and poor Δ 17 O-δ 18 O correlation. ClO 4 - from the Atacama Desert has unusually low δ 37 Cl (<-10‰) and exhibits a positive correlation between δ 37 Cl and δ 18 O, while the δ 37 Cl of ClO 4 - from all other locations varies between -5 and +7‰ with no δ 37 Cl-δ 18 O covariation. To evaluate the impact of different precursors (ClO x ) and reaction pathways on the isotopic composition of ClO 4 - , we measured the isotopic composition of ClO 4 - produced in the laboratory by UV or O 3 mediated aqueous oxidation of Cl-, OCl-, ClO2-, and ClO2° as well as O 3 mediated oxidation of dry NaCl. ClO x oxidation in aqueous or dry systems enriched in O 3 produced ClO 4 - with Δ 17 O values that generally increased with the number of O atoms required and included evidence that the site-specific 17 O anomaly in O 3 was preferentially transferred to ClO 4 - . Based on the inferred number of O atoms sourced from O 3 , and known Cl and O reaction pathways, it appears that ClO 2 ° and ClO 3 * were required intermediates in the production of ClO 4 - in the O 3 experiments. ClO x aqueous oxidation by UV irradiation produced ClO 4 - with a large range of δ 18 O values and little or no 17 O anomaly. ClO 3 - was produced to a much greater extent than ClO 4 - in all experiments except dry oxidation of NaCl by O 3 . The isotopic composition of ClO 3 - was distinct from that of ClO 4 - produced from the same initial reactants. Combined results of O 3 and UV mediated reactions largely bracketed the range of natural ClO 4 - δ 18 O and Δ 17 O values as well as δ 37 Cl values of non-Atacama natural samples, but no conditions produced the low δ 37 Cl values of Atacama ClO 4 - . Finally, our results indicate that variation in production mechanisms, possibly combined with isotopically variable precursors, could be responsible for much of the observed isotopic variation in natural ClO 4 - and ClO 3 - .

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

Materials Data on NClO2 by Materials Project

N2(ClO2)2 is Tetraauricupride structured and crystallizes in the tetragonal P4bm space group. The structure is zero-dimensional and consists of two ammonia molecules and two hypochlorous acid;hydrate molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NClO2 by Materials Project

N2(ClO2)2 is Tetraauricupride structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two ammonia molecules and two hypochlorous acid;hydrate molecules.

36 MATERIALS SCIENCE↗