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All sourcesNASA NTRSDOE OSTI
NASA NTRS2020

Evidence for Adsorption of Chlorine Species on Iron (III)(Hydr)oxides in the Sheepbed Mudstone, Gale Crater, Mars

Ancient aquatic environments in Yellowknife Bay, Gale crater, Mars, could create favorable conditions for adsorption of chlorine compounds (perchlorate and chloride) on Fe (III) (hydr)oxides present in the Sheepbed mudstone, such as akaganeite and ferrihydrite. In this work, 5.2 mM ClO4− and 1.7 to 12 mM Cl− were adsorbed onto ferrihydrite and 5.2 mM ClO4− was adsorbed onto akaganeite at ultraacidic (pH 2–2.5), acidic (pH 3.8–4.5), and near‐neutral (pH 6.2–7.7) pH. Samples were characterized by evolved gas analysis and compared to the data collected for the Cumberland sample from the Sheepbed mudstone. Evolved gas analysis showed that ferrihydrite with 0.5–1 wt.% ClO4− adsorbed under ultraacidic and acidic conditions had a well‐resolved O2 peak at 306 °C due to the thermal decomposition of adsorbed ClO4−. All akaganeite samples with 0.5 wt.% adsorbed ClO4− had a weak peak at 312 °C tentatively assigned to decomposing perchlorate. Evolved gas analysis demonstrated that 0.5–2 wt.% Cl− adsorbed on ferrihydrite at ultraacidic and acidic pH was the main contributor to HCl evolved at >470 °C. Comparison with martian observations indicated that the temperature of the O2 peak originating from ClO4− adsorbed on ferrihydrite matched well with the thermal evolution of O2 from the Cumberland. Evolved HCl originating from Cl− adsorbed on ferrihydrite was within the temperature range of the high‐temperature HCl release from Cumberland (~770 °C). These observations suggest that ferrihydrite containing adsorbed ClO4− and Cl− could exist in the mudstone. Experimental results are consistent with adsorption at acidic pH < 4 environments through postdepositional water‐rock interactions of ferrihydrite with acid‐sulfate groundwater containing dissolved chloride and perchlorate.

T. S. Peretyazhko↗
DOE OSTI2020

Sulfonamide and Sulfonamido-phenol Ligands for Extraction of f-Elements from Alkaline High-Level Waste

Alkaline High Level Waste (HLW) has been accumulated at Hanford and Savannah River Sites as a result of reprocessing for nuclear weapons production during the cold war. A large volume (∼100 MGal) has been accumulated in carbon steel tanks at Savannah River (SRS) and Hanford. The tank waste contains three separate phases generated when NaOH was added to previously acidic Purex raffinates: 1-2 Supernatant liquid, salt-cake, and sludge. The sludge consists mainly of insoluble hydroxides of transition metals while the supernate and salt-cake contain caustic-soluble materials, including salts of highly radioactive fission products Cs(I) and Sr(II). Current treatment of alkaline HLW in SRS includes: i) The Actinide Removal Process (ARP), which is based on sorption of {sup 90}Sr and Actinides (An) on monosodium titanate (MST), also known as 'alpha-strike' process, followed by ii) Caustic Side Solvent Extraction (CSSX),4 which is used for the extraction of {sup 137}Cs by modified calixarenes in a hydrocarbon diluent. Residual actinides in some tanks are removed after CSSX by an additional ARP process commonly referred to as 'alpha-finishing'. Despite the success of ARP for Sr and An removal, as it is a sorption process, it represents the kinetic bottleneck of integrated salt waste processing. Hence potential introduction of additional organic ligands for actinide extraction (in a modified CSSX process) could simplify the overall integrated process, making it more efficient and economical, with less titanate needed and shorter sorption time, as some of the actinide component would be removed during CSSX. In this study tri-sulfonamide and o-sulfonamido-phenol (mono-sulfonamide) ligands have been studied as extractants for Sm(III), which is being used as an Am(III) surrogate. Our prior studies in the group using a tri-sulfonamide (iPr-tsa-B) showed favorable extraction for Sm(III) nitrate salts from alkaline solutions. Mono-sulfonamides possess similar orientation of binding sites to pyrocatechols, which have been found to be good ligands for Am(III) binding and extraction from alkaline media. Tri-sulfonamide of the type iPr-tsa-B6 (1 mM in CH{sub 2}Cl{sub 2} solution) was studied for Ln{sup 3+} extraction using Sm(NO{sub 3}){sub 3}.6H{sub 2}0 (10 and 25 μM) in alkaline solution of NaOH (0.05, 0.1, 0.2, 0.3 mM) / 0.1 M NaNO{sub 3}. Stripping of the organic phase was done using 0.1 M HNO{sub 3} and quantification of Sm{sup 3+} was done using ICP-OES at 359.3 nm. The need to improve stability of the complex led to synthesis of compounds with N-donor site closer to the central benzene ring to facilitate cation-π interactions. Synthesis of tri-sulfonamide type A: a) Chloromethyl methyl ether, SnCl{sub 4}, CH{sub 2}Cl{sub 2}, 0 deg. C, N{sub 2}, 4 h, 57%; b) NaN{sub 3}, reflux in H{sub 2}O/acetone for 22 h, 80%; c) PPh{sub 3}, THF/H{sub 2}O, 22 h, 79%; d) p-toluene sulfonyl chloride, Et{sub 3}N, 1,2-DCE, 22 h. Extraction: Sm(NO{sub 3}){sub 3}.6H{sub 2}O (2 mM) in 5 ml of aqueous NaOH (pH 10.5 - 14) + 6 ml of CH{sub 2}Cl{sub 2} solution of msa (20 mole equiv.) were rotated on a wheel (60 rpm; 20 h). Stripping: 5 ml of 0.1 M HNO{sub 3} + CH{sub 2}Cl{sub 2} solution of msa (after extraction, centrifugation and filtration) was rotated on the wheel (60 rpm; 20 h). Sm{sup 3+} was quantified using UV-Visible spectrophotometry.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Influence of Surface Defects on WO 3 Photoelectrodes for Catalyzing Chloride Oxidation in Water

Tungsten oxide (WO 3 ) is an n-type semiconductor due to oxygen vacancies (□ O •• in Kroger-Vink notation) or surface protonation as H x WO 3 . It is one of the few acid-stable oxides under large positive bias, which makes WO 3 ideal for interrogating the mechanism of the chloride oxidation reaction (COR). The large, positive valence band edge of ∼3 eV provides the overpotential necessary to carry out the COR, but the reaction competes with the oxygen-evolution reaction in water. The □ O •• defect density can be controlled by the atmosphere under which the material is annealed, so WO 3 films were prepared by a spin-coating method from an ammonium metatungstate precursor annealed at 500 °C under air, flowing O 2 , and flowing argon. Annealing the films in a flowing O 2 atmosphere hinders the formation of □ O ••, and annealing in Ar leads to greater surface W 6+ , likely due to expelling intercalated H + . The saturated photocurrent density (j ph ) is highest in films with the greatest concentration of W 5+ and greatest concentration of oxide defects: (0.66 mA/cm 2 annealed in air, 0.58 mA/cm 2 annealed in Ar, and 0.49 mA/cm 2 annealed in O 2 , reported at 1.5 V vs Ag/AgCl, pH 3 (before the onset of a dark reaction). The defect concentrations are determined by X-ray photoelectron spectroscopy. In all cases the Faradaic efficiency for the COR is near unity. Finally, we demonstrate that W 5d states can be probed by ligand K-edge X-ray absorption near-edge spectroscopy via pre-edge (Cl 1s → W 5d) transitions, lower in energy than the ligand-centered (Cl 1s → 4p) transition. We use this analysis to show the presence of W─Cl covalent bonds on the WO 3 films post-COR, corroborated by DFT calculations. Furthermore, this result stands in contrast to the commonly assumed mechanistic proposal invoking outer-sphere electron transfer to a physisorbed chloride ion.

Cl K-edge↗
DOE OSTI2020

Materials Data on KCd3H8Cl7O4 by Materials Project

KCd3H6O3Cl7H2O crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two water molecules and one KCd3H6O3Cl7 sheet oriented in the (0, 0, 1) direction. In the KCd3H6O3Cl7 sheet, K1+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are one shorter (2.80 Å) and two longer (2.93 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.12–3.61 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one O2- and five Cl1- atoms to form a mixture of corner and edge-sharing CdCl5O octahedra. The corner-sharing octahedral tilt angles are 37°. The Cd–O bond length is 2.38 Å. There are a spread of Cd–Cl bond distances ranging from 2.61–2.72 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are two shorter (2.60 Å) and four longer (2.71 Å) Cd–Cl bond lengths. There are three 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cd2+, and two H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CdCl6 by Materials Project

Rb4CdCl6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.55 Å. Cd2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Cd–Cl bond lengths are 2.70 Å. Cl1- is bonded to five Rb1+ and one Cd2+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgClO2 by Materials Project

AgO2Cl crystallizes in the orthorhombic Pcca space group. The structure is two-dimensional and consists of one AgO2Cl sheet oriented in the (0, 0, 1) direction. Ag is bonded to six equivalent O atoms to form a mixture of distorted edge and corner-sharing AgO6 pentagonal pyramids. There are a spread of Ag–O bond distances ranging from 2.45–2.66 Å. O is bonded to three equivalent Ag and one Cl atom to form a mixture of edge and corner-sharing OAg3Cl trigonal pyramids. The O–Cl bond length is 1.60 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(NbCl3)3 by Materials Project

Rb2(NbCl3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.22–3.70 Å. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.48–2.60 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent Rb1+ and one Nb+2.33+ atom to form a mixture of distorted edge and corner-sharing ClRb3Nb tetrahedra. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent Rb1+ and one Nb+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgClO4 by Materials Project

AgClO4 crystallizes in the tetragonal I-42m space group. The structure is two-dimensional and consists of two AgClO4 sheets oriented in the (0, 0, 1) direction. Ag is bonded to four equivalent O atoms to form distorted AgO4 trigonal pyramids that share corners with four equivalent ClO4 tetrahedra. All Ag–O bond lengths are 2.51 Å. O is bonded in a distorted bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded to four equivalent O atoms to form ClO4 tetrahedra that share corners with four equivalent AgO4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbClO3 by Materials Project

RbClO3 is Potassium chlorate-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (3.04 Å) and six longer (3.19 Å) Rb–O bond lengths. O is bonded in a 1-coordinate geometry to three equivalent Rb and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CoCl4 by Materials Project

Rb2CoCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.84 Å. Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.25 Å) and one longer (2.27 Å) Co–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Rb1+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3B7ClO13 by Materials Project

Mg3B7O13Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and one Cl1- atom to form MgClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two MgClO4 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.10 Å. The Mg–Cl bond length is 2.59 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- and one Cl1- atom to form MgClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two MgClO4 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. The Mg–Cl bond length is 2.59 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- and one Cl1- atom to form MgClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two MgClO4 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.10 Å. The Mg–Cl bond length is 2.61 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.46–1.57 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four MgClO4 trigonal bipyramids. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. Cl1- is bonded in a distorted T-shaped geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NaUCl6 by Materials Project

Cs2NaUCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent UCl6 octahedra. All Cs–Cl bond lengths are 3.92 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent UCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.80 Å. U3+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–Cl bond lengths are 2.74 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one U3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5Se2(ClO4)2 by Materials Project

Cu5Se2(O4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to three O2- and two equivalent Cl1- atoms to form distorted edge-sharing CuCl2O3 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.10 Å. There are one shorter (2.26 Å) and one longer (2.63 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.98–2.51 Å. The Cu–Cl bond length is 2.77 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.03 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. Cl1- is bonded in a 1-coordinate geometry to four Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NaYCl6 by Materials Project

Cs2NaYCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent YCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent YCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.81 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaFeCl6 by Materials Project

K3NaFeCl6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.39 Å. Na1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All Na–Cl bond lengths are 2.84 Å. Fe2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Fe–Cl bond lengths are 2.51 Å. Cl1- is bonded to four equivalent K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4NaFe octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlRe3(Se2Cl)2 by Materials Project

Re3Tl(Se2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with two ReSe4Cl square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.66 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form a mixture of edge and corner-sharing ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.56 Å. The Re–Cl bond length is 2.45 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form a mixture of edge and corner-sharing ReSe4Cl square pyramids. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.46 Å. Tl1+ is bonded in a 9-coordinate geometry to one Se2- and four Cl1- atoms. The Tl–Se bond length is 3.54 Å. There are a spread of Tl–Cl bond distances ranging from 3.07–3.57 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BCl by Materials Project

BCl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of thirty-two chloroborane molecules. B is bonded in a distorted single-bond geometry to one Cl atom. The B–Cl bond length is 1.73 Å. Cl is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BCl2 by Materials Project

BCl2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight dichloroborane molecules. B is bonded in a distorted bent 120 degrees geometry to two equivalent Cl atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–Cl bond length. Cl is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗