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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sb2Cl7O6 by Materials Project

Sb2O6Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight Sb2O6Cl7 clusters. In four of the Sb2O6Cl7 clusters, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.26 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. In the second Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.29 Å. All Sb–Cl bond lengths are 2.34 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Sb atoms. In the second O site, O is bonded in a water-like geometry to two Sb atoms. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.52 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.53 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are seven 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 to four O atoms to form ClO4 tetrahedra that share corners with two SbCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb 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 single-bond geometry to one Sb atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In four of the Sb2O6Cl7 clusters, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.28 Å. All Sb–Cl bond lengths are 2.34 Å. In the second Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.27 Å. There are two shorter (2.34 Å) and one longer (2.35 Å) Sb–Cl bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Sb atoms. In the second O site, O is bonded in a water-like geometry to two Sb atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.53 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.52 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two SbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 53°. 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 atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb 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 single-bond geometry to one Sb atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2As2H22C7(ClO2)2 by Materials Project

C2H3Sn2AsH8(CO)4CAsH6Cl(H2)2HCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ethylene molecule, one hydrochloric acid molecule, two hydrogen molecules, one CAsH6Cl cluster, and one Sn2AsH8(CO)4 cluster. In the CAsH6Cl cluster, C+1.71- is bonded in a distorted water-like geometry to one As3-, two H1+, and one Cl1- atom. The C–As bond length is 1.97 Å. Both C–H bond lengths are 1.10 Å. The C–Cl bond length is 2.23 Å. As3- is bonded in a distorted T-shaped geometry to one C+1.71- and two H1+ atoms. Both As–H bond lengths are 1.55 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.58 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. Cl1- is bonded in a distorted T-shaped geometry to one C+1.71- and two H1+ atoms. In the Sn2AsH8(CO)4 cluster, there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted tetrahedral geometry to two C+1.71- and two O2- atoms. There are one shorter (2.18 Å) and one longer (2.32 Å) Sn–C bond lengths. There are one shorter (2.01 Å) and one longer (2.20 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to two C+1.71- and two O2- atoms. There are one shorter (2.15 Å) and one longer (2.48 Å) Sn–C bond lengths. There are one shorter (2.04 Å) and one longer (2.29 Å) Sn–O bond lengths. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a distorted bent 120 degrees geometry to one Sn3+, one H1+, and one O2- atom. The C–H bond length is 1.11 Å. The C–O bond length is 1.22 Å. In the second C+1.71- site, C+1.71- is bonded in a distorted trigonal non-coplanar geometry to one Sn3+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+1.71- site, C+1.71- is bonded in a distorted trigonal planar geometry to one Sn3+ and two H1+ atoms. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fourth C+1.71- site, C+1.71- is bonded in a distorted bent 120 degrees geometry to one Sn3+, one As3-, one H1+, and one O2- atom. The C–As bond length is 2.04 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.28 Å. As3- is bonded in a 3-coordinate geometry to one C+1.71-, one H1+, and one O2- atom. The As–H bond length is 1.56 Å. The As–O bond length is 1.88 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Sn3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.71- atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Sn3+ and one As3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.71- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Local Coordination Environment of Lanthanides Adsorbed onto Cr- and Zr-based Metal–Organic Frameworks

Separating individual lanthanide (Ln) elements in aqueous mixtures is challenging. Ion-selective capture by porous materials, such as metal–organic frameworks (MOFs), is a promising approach. To design ion-selective MOFs, molecular details of the Ln adsorption complexes within the MOFs must be understood. We determine the local coordination environment of lanthanides Nd(III), Gd(III), and Lu(III) adsorbed onto Cr(III)-based terephthalate MOF (Cr-MIL-101) and Zr(IV)-based Universitet in Oslo MOFs (UiO-66 and UiO-68) and their derivatives. In the Cr(III)- and Zr(IV)-based MOFs, Ln adsorb as inner-sphere complexes at the metal oxo clusters, regardless of whether the organic linkers are decorated with amino groups. Missing linkers result in favorable Ln binding sites at oxo clusters; however, Ln can coordinate to metal sites even with linkers in place. Further, MOF functionalization with phosphonate groups led to Ln chemisorption onto these groups, which out-compete metal cluster sites. Ln form monodentate and bidentate and mononuclear and binuclear surface complexes. We conclude that MOFs for ion-selective Ln capture can be designed by a combination of (1) maximizing metal-lanthanide interactions via shared O atoms at the metal oxo cluster sites, where mixed oxo clusters can lead to ion-selective Ln adsorption, and (2) functionalizing MOFs with Ln-selective groups capable of out-completing the metal oxo cluster sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Limits of Detection for EXAFS Characterization of Heterogeneous Single-Atom Catalysts

Single-atom catalysts (SACs), consisting of individual metal atoms dispersed on a support, attract attention due to their unique reactivity, efficient use of precious metals, and precise chemical tunability. Characterization of the metal species is crucial to substantiate structure–function relationships. Authors often use—and referees often require—X-ray absorption spectroscopy (XAS) data to prove the absence of clustered metal (or metal oxide) structures after pre-treatment and under in situ or operando conditions. However, there has been no critical assessment of the limitations of XAS in substantiating such conclusive statements, which is particularly important given the potential outsized influence of minority catalyst structures in dictating catalytic activity. Here, in this article, we quantitatively assess the detection limits of XAS to identify metal (or metal oxide) clusters in samples containing predominantly single atoms by modeling the extended X-ray absorption fine structure (EXAFS) of mixtures of structures. We identified that a significant fraction of clusters can coexist with SAC active sites (e.g., ~10% metallic Pt or ~40% oxidized Pt clusters in Pt/CeO 2 SACs), while eluding detection via EXAFS with any statistical significance. To generalize these conclusions, a descriptor-based screening of bulk metal oxides using a continuous Cauchy wavelet transform was proposed that suggests certain materials for which differentiating atomically dispersed metal species and metal oxide clusters would be infeasible by EXAFS (e.g., ReO x ). Based on this analysis, we suggest best practices for the study of SACs using EXAFS and provide recommendations to ensure that conclusions do not outpace the evidence used to support them. In this rapidly expanding research area, rigorous characterization will lead to greater understanding of the behavior of SACs and ultimately improved catalytic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Deducing subnanometer cluster size and shape distributions of heterogeneous supported catalysts

Abstract Infrared (IR) spectra of adsorbate vibrational modes are sensitive to adsorbate/metal interactions, accurate, and easily obtainable in-situ or operando. While they are the gold standards for characterizing single-crystals and large nanoparticles, analogous spectra for highly dispersed heterogeneous catalysts consisting of single-atoms and ultra-small clusters are lacking. Here, we combine data-based approaches with physics-driven surrogate models to generate synthetic IR spectra from first-principles. We bypass the vast combinatorial space of clusters by determining viable, low-energy structures using machine-learned Hamiltonians, genetic algorithm optimization, and grand canonical Monte Carlo calculations. We obtain first-principles vibrations on this tractable ensemble and generate single-cluster primary spectra analogous to pure component gas-phase IR spectra. With such spectra as standards, we predict cluster size distributions from computational and experimental data, demonstrated in the case of CO adsorption on Pd/CeO 2 (111) catalysts, and quantify uncertainty using Bayesian Inference. We discuss extensions for characterizing complex materials towards closing the materials gap.

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

Materials Data on NaCo(N2O3)4 by Materials Project

Na(Na(NO3)4)3(Co)4(N2)5(N5O6)2 crystallizes in the cubic P23 space group. The structure is zero-dimensional and consists of ten ammonia molecules, four cobalt molecules, one sodium molecule, one N5O6 cluster, and three Na(NO3)4 clusters. In the N5O6 cluster, there are two inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both N–O bond lengths are 2.11 Å. In the second N+2.50+ site, N+2.50+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two N+2.50+ atoms. In each Na(NO3)4 cluster, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.72 Å) Na–O bond lengths. There are two inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N+2.50+ site, N+2.50+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one N+2.50+, and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H13RuC6SN4O8F9 by Materials Project

RuCH12S(NO)4HC2O4(CF3)3 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve fluoroform molecules, four HC2O4 clusters, and four RuCH12S(NO)4 clusters. In each HC2O4 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.31 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.30 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In each RuCH12S(NO)4 cluster, Ru2+ is bonded in an octahedral geometry to four N3-, one S2-, and one O2- atom. There are a spread of Ru–N bond distances ranging from 2.13–2.15 Å. The Ru–S bond length is 2.11 Å. The Ru–O bond length is 2.11 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve 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. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two O2- atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Gas-phase production of single-walled carbon nanotubes from carbon monoxide: a review of the hipco process

The latest process for producing large quantities of single-walled carbon nanotubes (SWNTs) to emerge from the Rice University, dubbed HiPco, is living up to its promise. The current production rates approach 450 mg/h (or 10 g/day), and nanotubes typically have no more than 7 mol % of iron impurities. Second-generation HiPco apparatus can run continuously for 7-10 days at a time. In the HiPco process nanotubes grow in high-pressure, high-temperature flowing CO on catalytic clusters of iron. Catalyst is formed in situ by thermal decomposition of iron pentacarbonyl, which is delivered intact within a cold CO flow and then rapidly mixed with hot CO in the reaction zone. Upon heating, the Fe(CO)5 decomposes into atoms that condense into larger clusters. SWNTs nucleate and grow on these particles in the gas phase via CO disproportionation: CO + CO --> CO2 + C (SWNT), catalyzed by the Fe surface. The concentration of CO2 produced in this reaction is equal to that of carbon and can therefore serve as a useful real-time feedback parameter. It was used to study and optimize SWNT production as a function of temperature, pressure, and Fe(CO)5 concentration. The results of the parametric study are in agreement with current understanding of the nanotube formation mechanism.

Review↗
DOE OSTI2020

Materials Data on P2SN3Cl5O by Materials Project

P2N3SOCl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three P2N3SOCl5 clusters. In one of the P2N3SOCl5 clusters, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.56 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.56 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.02 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. S2- is bonded to two N+0.33-, one O2-, and one Cl1- atom to form distorted SN2ClO tetrahedra that share corners with two PN2Cl2 tetrahedra. The S–O bond length is 1.44 Å. The S–Cl bond length is 2.10 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In two of the P2N3SOCl5 clusters, there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.56 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.56 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.57 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.02 Å) P–Cl bond lengths. In the fourth P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.58 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.01 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.56 Å. In the second N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the third N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the fifth N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.56 Å. In the sixth N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two N+0.33-, one O2-, and one Cl1- atom to form distorted SN2ClO tetrahedra that share corners with two PN2Cl2 tetrahedra. The S–O bond length is 1.44 Å. The S–Cl bond length is 2.08 Å. In the second S2- site, S2- is bonded to two N+0.33-, one O2-, and one Cl1- atom to form distorted SN2ClO tetrahedra that share corners with two PN2Cl2 tetrahedra. The S–O bond length is 1.44 Å. The S–Cl bond length is 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. 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 single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3C9SO9 by Materials Project

Co3C9SO9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Co3C9SO9 clusters. In two of the Co3C9SO9 clusters, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is one shorter (1.78 Å) and two longer (1.79 Å) Co–C bond length. The Co–S bond length is 2.16 Å. In the second Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.78–1.80 Å. The Co–S bond length is 2.15 Å. In the third Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.78–1.80 Å. The Co–S bond length is 2.16 Å. There are nine inequivalent C+1.56+ sites. In the first C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 6-coordinate geometry to three Co2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In two of the Co3C9SO9 clusters, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is one shorter (1.77 Å) and two longer (1.80 Å) Co–C bond length. The Co–S bond length is 2.15 Å. In the second Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is two shorter (1.78 Å) and one longer (1.79 Å) Co–C bond length. The Co–S bond length is 2.17 Å. In the third Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.77–1.80 Å. The Co–S bond length is 2.16 Å. There are nine inequivalent C+1.56+ sites. In the first C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 3-coordinate geometry to three Co2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbC(Cl2O)2 by Materials Project

CSb(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CSb(OCl2)2 clusters. In one of the CSb(OCl2)2 clusters, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Sb5+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. Both Sb–O bond lengths are 2.21 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Sb–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In one of the CSb(OCl2)2 clusters, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Sb5+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. Both Sb–O bond lengths are 2.21 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SINOF2 by Materials Project

NS(O)F2I is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules and eight NS(O)F2 clusters. In four of the NS(O)F2 clusters, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. There is one shorter (1.59 Å) and one longer (1.60 Å) S–F bond length. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In four of the NS(O)F2 clusters, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. There is one shorter (1.58 Å) and one longer (1.59 Å) S–F bond length. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2C9O7F4 by Materials Project

(Fe(CO)3)2CO(CF2)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight difluoromethane molecules, four formaldehyde molecules, and eight Fe(CO)3 clusters. In four of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is one shorter (1.80 Å) and two longer (1.82 Å) Fe–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In four of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is one shorter (1.80 Å) and two longer (1.82 Å) Fe–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2SnC8(ClO4)2 by Materials Project

(Co(CO)4)2SnCl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 7772-99-8 molecules and eight Co(CO)4 clusters. In four of the Co(CO)4 clusters, Co2+ is bonded in a trigonal pyramidal geometry to four C+1.25+ atoms. There are a spread of Co–C bond distances ranging from 1.78–1.80 Å. There are four inequivalent C+1.25+ sites. In the first C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In four of the Co(CO)4 clusters, Co2+ is bonded in a trigonal pyramidal geometry to four C+1.25+ atoms. There are a spread of Co–C bond distances ranging from 1.78–1.80 Å. There are four inequivalent C+1.25+ sites. In the first C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InC10ClO10 by Materials Project

(Mn(CO)5)2InCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one chloroindium molecule and four Mn(CO)5 clusters. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.87 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Os(CO)12 by Materials Project

Os(Fe(CO)3)2(CO)6 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of twenty-four formaldehyde molecules, four osmium molecules, and eight Fe(CO)3 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There are a spread of Fe–C bond distances ranging from 1.78–1.80 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In six of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.79 Å) and one longer (1.80 Å) Fe–C bond length. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2C9(O4F)2 by Materials Project

(Fe(CO)3)2(CO)2CF2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two difluoromethane molecules, four formaldehyde molecules, and four Fe(CO)3 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.80 Å) and one longer (1.82 Å) Fe–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.80 Å) and one longer (1.82 Å) Fe–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(NO3)4 by Materials Project

Co(NO3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Co(NO3)4 clusters. In two of the Co(NO3)4 clusters, Co4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.17 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.35 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.32 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Co4+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In two of the Co(NO3)4 clusters, Co4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.27 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.35 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Co4+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Co4+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom.

36 MATERIALS SCIENCE↗