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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Atomically Dispersed Ru-doped Ti 4 O 7 Electrocatalysts for Chlorine Evolution Reaction with a Universal Activity

Chlorine has been supplied by the chlor-alkali process that deploys dimensionally stable anodes (DSAs) for the electrochemical chlorine evolution reaction (ClER). The paramount bottlenecks have been ascribed to an intensive usage of precious elements and inevitable competition with the oxygen evolution reaction. Herein, a unique case of Ru 2+ -O 4 active motifs anchored on Magnéli Ti 4 O 7 (Ru-Ti 4 O 7 ) via a straightforward wet impregnation and mild annealing is reported. The Ru-Ti 4 O 7 performs radically active ClER with minimal deployment of Ru (0.13 wt%), both in 5 m NaCl (pH 2.3) and 0.1 $\tiny{M}$ NaCl (pH 6.5) electrolytes. Scanning electrochemical microscopy demonstrates superior ClER selectivity on Ru-Ti 4 O 7 compared to the DSA. Operando X-ray absorption spectroscopy and density functional theory calculations reveal a universally active ClER (over a wide range of pH and [Cl - ]), through a direct adsorption of Cl - on Ru 2+ -O 4 sites as the most plausible pathway, together with stabilized ClO* at low [Cl - ] and high pH.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Long extension reeling in the stratosphere - A progress report

Results of the second flight of the Harvard Reel Down balloon-born winching system, in which a more complex photochemical detection package was twice lowered from a float altitude of 39 km and reeled back to the winch, are reported. Modifications over the original package design include improvements to the winch platform and reconstruction of the suspended detection package for specific ClO measurement and for tight weight control. Controlled velocities of 4-7 m/sec were implemented for both of the scans, and the package was brought to a brief stop during the first scan to evaluate dynamic effects. The results demonstrate the operational effectiveness of the system.

Hazen, N.↗
DOE OSTI2023

PotLib 2023: New version of a potential energy surface library for chemical systems

POTLIB is a library of global and semiglobal potential energy surface subprograms. The library currently features 410 entries, including both single-state entries and multi-state entries. When one calls the routine of a single-state entry, it returns the ground-electronic-state adiabatic potential energy surface at the input geometry. In addition, some entries also return the gradient of the surface. Further, when one calls a multi-state entry, it returns a diabatic potential energy matrix (DPEM). If the entry also has the gradient of the DPEM, one can compute adiabatic surfaces, their gradients, and the nonadiabatic coupling vectors (NACs) from the DPEM and its gradient by diagonalization. Some but not all the routines conform to one of a set of standard interfaces. The goal is to facilitate chemical dynamics research by collecting and disseminating a comprehensive collection of state-of-the-art potential energy routines (developed by a wide, international group of researchers) with systematic and well-defined interfaces for use with chemical dynamics programs. Systems in the library include CHArO 2 , CHN 2 O + , CH 2 O, CH 2 O 2 , CH 3 N 2 , CH 3 O, CH 4 , CH 4 Br, CH 4 Cl, CH 4 F, CH 4 O, CH 4 OCl, CH 4 OF, CH 4 OH, CH 5 , CH$^{+}_{5}$, CH 5 N, CH 5 O 2 , CH 8 O 2 , C 2 H 2 N 2 O, C 2 H 2 O, C 2 H 4 N, C 2 H 4 O 4 , C 2 H 6 Cl, C 2 H 6 F, C 2 H 6 H, C 2 H 6 O, C 2 H 6 OH, C 2 H 7 , C 2 O 2 , C 3 H 4 O 2 , C 3 H 7 NO, C 6 H 6 O, C 6 H 6 S, C 7 H8S, HBrCl, HCl 2 , HF 2 , HI 2 , HLiF, HNaF, HO 2 , HO 3 , HOBr, HSiO, H 2 Br, H 2 ClO, H 2 F, H 2 F 2 , H 2 FO, H 2 Na, H 2 O, H 2 O 2 , H 2 OBr, H 3 , H 3 Cl, H 3 ClN, H 3 ClO, H 3 N, H 3 O, H 3 O 2 , H$^{+}_{3}$, H 3 S, H 4 ClSi, H 4 N, H 4 NO, H 4 O 2 , H 5 GeO, H 5 Si, H$^{+}_{7}$, Al m H n , Al n , Ar N O, K 2 Rb 2 , NO 2 , N 2 O, N 2 O 2 , N 3 , N 4 , O 3 , and O 4 .

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

Materials Data on PtN2(ClO)2 by Materials Project

PtCl2(NO)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of four 1,3,2,4-dioxadiazetidine molecules and four platinum(ii) chloride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ClO)2 by Materials Project

Ca(ClO)2 crystallizes in the orthorhombic Ccce space group. The structure is one-dimensional and consists of four Ca(ClO)2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a 4-coordinate geometry to four equivalent O atoms. There are two shorter (2.34 Å) and two longer (2.38 Å) Ca–O bond lengths. O is bonded in a 3-coordinate geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.71 Å. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Measurements of nitric oxide and total reactive nitrogen in the Antarctic stratosphere - Observations and chemical implications

Results are presented on measurements of NO and the sum of reactive nitrogen species, NO(y), which include NO, NO2, NO3, N2O5, HNO3, and ClONO2 (in addition to ClO, O3, H2O, and N2O measurements), obtained aboard the NASA ER-2 aircraft flying over the Antarctica between the latitudes of 53 and 72 deg S during the Airborne Antarctic Ozone Experiment. The boundary of the chemically perturbed region (CPR), as indicated by a sharp increase in the level of ClO, occurred near 66 deg S; outside or equatorward of the CPR, the NO(y) mixing ratios ranged between 6 and 12 ppbv, with values decreasing poleward and reaching total NO(y) levels of 4 ppbv or less within 5-deg poleward of the boundary. Data presented in this paper clearly associate the Antarctic ozone decrease with perturbed conditions of ClO, NO(y), and H2O, which are in turn associated with processes defined as nonstandard heterogeneous chemistry, denitrification, and dehydration, respectively.

Fahey, D. W.↗
NASA NTRS1992

Venus lower thermosphere studies

Studies undertaken in this project have sought to understand lower thermospheric structure and dynamics (less than or equal to 145 km), particularly the processes responsible. This is a region just below the reach of in-situ instruments onboard PVO (Pioneer Venus Orbiter) during the first few diurnal cycles. PVO remote airglow observations (nitric oxide, O2, visible, O 1304A) have been coupled with ground-based observations (CO densities, winds, temperatures, O2 IR nightglow) to address the behavior of lower thermospheric winds and chemistry over 95 to 150 km. This interpretation of PVO and related data is accomplished by using the NCAR Venus thermospheric general circulation model (VTGCM) (Bougher et al., 1988; 1990). This model has been modified over the last two years to improve its ability to calculate O, CO, and O2 densities, temperatures, nightglow, and subsolar-to-antisolar and zonal winds over 95 to 150 km (Bougher and Borucki, 1992). Our VTGCM studies show that: (1) O2 visible and IR nightglow distributions can be used to trace lower thermosphere / upper mesosphere winds over 100-130 km. Typically, weak zonal winds (less than or equal to 25 m/sec) and nightglow maximum patches near 0100 LT prevail. Occasionally, strong zonal winds (30-60 m/sec) and airglow patches peaking near 0300 LT characterize the Venus lower thermosphere. (2) It is clear that the dynamics of the Venus 90-130 km region is highly variable on time scales as short as an hour. This is most likely due to the time variable nature of upward propagating gravity waves, which grow in amplitude and eventually break. The resulting turbulence gives rise to local time variable eddy diffusion and momentum drag, both of which strongly impact global density and nightglow distributions. (3) The oxygen chemistry (O, O2, etc.) over 90-120 km is strongly dependent on HO(x) and CLO(x) tracer species that must be properly included in any coupled chemical dynamical model. (4) The density profiles of light species (O, CO, N, He) are strongly affected by large-scale transport by the winds. Strong eddy diffusion is not a suitable model parameterization for approximating these light species, especially for extrapolation into the region below 140 km where PVO in-situ data is lacking. Instead, the fully coupled chemical dynamical VTGCM model should be used to improve estimates of densities within the VTS3 empirical model (Hedin et al., 1983) below 140 km.

Bougher, Stephen W.↗
NASA NTRS1995

Stratospheric ClO profiles from McMurdo Station, Antarctica, spring 1992

We describe ground-based measurements of ClO made at McMurdo Station, Antarctica, during September and October 1992. Vertical profiles were retrieved from molecular rotational emission spectra at 278 GHz. Peak mixing ratios of 1.6 +/- 0.3 ppbv were seen in mid-September at approximately 18 km altitude, suggestive of somewhat larger quantities than were measured at the same site and season in 1987. As the core of the polar vortex moved away from McMurdo by early October, the ClO mixing ratio at this altitude dropped to less than 0.2 ppbv, coincident with increasing temperature, ozone, and NO2. The diurnal variation of ClO was also observed. The lower stratospheric layer from 15 to 27 km was found to reach approximately midday abundance by 2 - 3 hours after sunrise. The column abundance in this layer began to decrease by the period 4 - 2 hours before sunset and had declined to approximately one quarter of its midday value by 2 - 0 hours before sunset. In contrast, the ClO column in the upper stratosphere, from 28 to 50 km, built up slowly until midday and remained large while sunlight persisted.

Emmons, L. K.↗
NASA NTRS1999

High-Altitude Aircraft and Balloon-Borne Observations of OH, HO2, ClO, BrO, NO2, ClONO2, ClOOCl, H2O, and O3 in Earth's Stratosphere

Using observations from balloon-borne instruments and aircraft-borne instruments the investigation arrived at the following developments.: (1) Determination of the dominant catalytic cycles that destroy ozone in the lower stratosphere; (2) The partial derivatives of the rate limiting steps are observables in the lower stratosphere; (3) Recognition that the "Low NOx" condition is the regime that holds the greatest potential for misjudgement of Ozone loss rates; (4) Mapping of the Bromine radical contribution to the ozone destruction rate in the lower stratosphere; (5) Observation of OH, HO2 and ClO in the plume of the Concorde SST in the stratosphere; (6) Determination of the diurnal behavior of OH in the lower stratosphere; (7) Observed OH and H02 in the Troposphere and the interrelationship between Ozone and OH, HO2, CO and NO; (8) Analysis of the Catalytic Production of Ozone and Reactions that Couple OH and H02 in the Troposphere; (9) The continuing development of the understanding of the Tropopause temperatures, water vapor mixing ratios, and vertical advection and the mixing in of mid-latitude air; (10) Performed Multiple Tracer Analyses as a diagnostic of water vapor intrusion into the "Middle World" (i.e., the lowermost stratsophere); (11) Flight testing of a new instrument for the In Situ detection of ClON02 from the ER-2; (12) Laser induced fluorescence detection of NO2. There is included an in depth discussion of each of these developments and observations.

Anderson, James G.↗
DOE OSTI2020

Materials Data on Ba(ClO)2 by Materials Project

Ba(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to four O and five Cl atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.79 Å. There are a spread of Ba–Cl bond distances ranging from 3.22–3.48 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Cl atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) O–Cl bond lengths. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Cl atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) O–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to four equivalent Ba and one O atom. In the second Cl site, Cl is bonded in a 4-coordinate geometry to one Ba and three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(ClO)2 by Materials Project

Cd3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.27 Å. There are one shorter (2.75 Å) and one longer (2.97 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing CdCl4O2 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Cd–O bond lengths are 2.16 Å. There are two shorter (2.80 Å) and two longer (2.91 Å) Cd–Cl bond lengths. O2- is bonded to four Cd2+ atoms to form a mixture of corner and edge-sharing OCd4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(ClO)2 by Materials Project

Ba3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing BaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 60°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.20 Å) and two longer (3.23 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.62 Å. There are one shorter (3.24 Å) and one longer (3.56 Å) Ba–Cl bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Induced ClO vacuum ultraviolet fluorescence

Some vibronic transitions of ClO such as G(v-prime = 11 )-X(v-double prime = 10), G(v-prime = 5)-X(v-double prime = 3) and H(v-prime = 4)-X(v-double prime = 2), which promote overtones of X(2pi3/2) to bound Rydberg states, are nearly resonant with the 130.6 nm O-atom emission line and possess sizable Franck-Condon factors. On this basis broadband detection of 'O atom' fluorescence in experiments involving vibrationally excited ClO(X) is ascribed to the radiative decay of ClO(G, H) rather than to the formation of O atoms; these observations raise the probability of monitoring ClO(X; v = 0) by VUV-induced fluorescence.

Colussi, A. J.↗
DOE OSTI2020

Materials Data on LaGd(ClO)2 by Materials Project

GdLa(OCl)2 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Gd–O bond lengths are 2.31 Å. There are four shorter (3.18 Å) and one longer (3.19 Å) Gd–Cl bond lengths. La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.38 Å. There are one shorter (3.16 Å) and four longer (3.17 Å) La–Cl bond lengths. O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Gd2 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Gd3+ and four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(ClO)2 by Materials Project

Ba3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.16–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.38–3.78 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.52–2.65 Å. There are a spread of Ba–Cl bond distances ranging from 3.32–3.55 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.52–2.64 Å. There are a spread of Ba–Cl bond distances ranging from 3.42–3.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.26–3.56 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.50–2.65 Å. There are a spread of Ba–Cl bond distances ranging from 3.27–3.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. In the second O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the third O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2011

Impact of January 2005 Solar Proton Events on Chlorine Species

Sudden changes in stratospheric chlorine species in the polar northern atmosphere, caused by the Solar Proton Events (SPEs) of 17 and 20 January 2005, have been investigated and compared with version 4 of the Whole Atmosphere Community Climate Model (WACCM4). We used Aura Microwave Limb Sounder (MLS) measurements to monitor the variability of ClO, HCl, HOCl and Michelson Interferometer for Passive Atmospheric Sounder (MIPAS) on ENVISAT to retrieve ClONO2. SPE-induced chlorine activation has been identified. HCl decrease occurred at nearly all the investigated altitudes with the lowest values (of less than 0.25 ppbv) on 21 January. HOCl was found to be the main active chlorine species under nighttime conditions (with increases of more than 0.2 ppbv) whereas both HOCL and CLO enhancements (about 0.1 ppbv) have been observed at the polar night terminator. Further, small ClO decreases (of less than 0.1 ppbv) and ClONO2 enhancements (~0.2 ppbv) have been observed at higher latitudes (i.e., at nighttime) roughly above 2hPa. While WACCM4 reproduces most of the SPE-induced variability in the chlorine species fairly well, in some particular regions discrepancies between the modeled and measured temporal evolution of the abundances of chlorine species were found. HOCl changes are modelled very well with respect to both magnitude and geographic distribution. ClO decreases are reproduced at high latitudes, whereas ClO enhancements in the terminator region are underestimated and attributed to background variations. WACCM4 also reproduces the HCl depletion in the mesosphere but it does not show the observed decrease below about 2 hPa. Finally, WACCM4 simulations indicate that the observed ClONO2 increase is dominated by background variability, although SPE-induced production might contribute by 0.1 ppbv.

Damiani, A.↗
NASA NTRS2012

Impact of January 2005 Solar Proton Events on Chlorine Species

Sudden changes in stratospheric chlorine species in the polar northern atmosphere, caused by the Solar Proton Events (SPEs) of 17 and 20 January 2005, have been investigated and compared with version 4 of the Whole Atmosphere Community Climate Model (WACCM4). We used Aura Microwave Limb Sounder (MLS) measurements to monitor the variability of ClO, HCl, HOCl and Michelson Interferometer for Passive Atmospheric Sounder (MIPAS) on ENVISAT to retrieve ClONO2. SPE-induced chlorine activation has been identified. HCl decrease occurred at nearly all the investigated altitudes (i.e., 10-0.5 hPa) with the strongest decrease (of about 0.25 ppbv) on 21 January. HOCl was found to be the main active chlorine species under nighttime conditions (with increases of more than 0.2 ppbv) whereas both HOCl and ClO enhancements (about 0.1 ppbv) have been observed at the polar night terminator. Further, small ClO decreases (of less than 0.1 ppbv) and ClONO2 enhancements (about 0.2 ppbv) have been observed at higher latitudes (i.e., at nighttime) roughly above 2 hPa. While WACCM4 reproduces most of the SPE-induced variability in the chlorine species fairly well, in some particular regions discrepancies between the modeled and measured temporal evolution of the abundances of chlorine species were found. HOCl changes are modelled very well with respect to both magnitude and geographic distribution. ClO decreases are reproduced at high latitudes, whereas ClO enhancements in the terminator region are underestimated and attributed to background variations. WACCM4 also reproduces the HCl depletion in the mesosphere but it does not show the observed decrease below about 2 hPa. Finally, WACCM4 simulations indicate that the observed ClONO2 increase is dominated by background variability, although SPE-induced production might contribute by 0.1 ppbv.

Damiani, A.↗
DOE OSTI2020

Materials Data on FeSb(ClO)8 by Materials Project

FeCl2(O)4Sb(OCl3)2O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule; one FeCl2(O)4 cluster; and one Sb(OCl3)2 ribbon oriented in the (1, 0, 0) direction. In the FeCl2(O)4 cluster, Fe is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.14 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Fe–Cl bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the Sb(OCl3)2 ribbon, Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.36–2.51 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one O and two Cl atoms. The O–O bond length is 2.01 Å. There are one shorter (2.41 Å) and one longer (2.50 Å) O–Cl bond lengths. In the second O site, O is bonded in a distorted L-shaped geometry to one O and one Cl atom. The O–Cl bond length is 2.45 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb and one O atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb and one O atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a distorted single-bond geometry to one Sb and one O atom.

36 MATERIALS SCIENCE↗