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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs3Li4(BO2)7 by Materials Project

Li4Cs3B7O14 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.44 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.43 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Cs1+, two equivalent Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to three Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cs1+, two Li1+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Li1+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two Li1+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CoH12(SO7)2 by Materials Project

Cs2CoH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to three H1+ and nine O2- atoms. There are a spread of Cs–H bond distances ranging from 3.15–3.45 Å. There are a spread of Cs–O bond distances ranging from 3.06–3.47 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.09–2.15 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Co2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Co2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Chemical Control of Spin‐Orbit Coupling and Charge Transfer in Vacancy‐Ordered Ruthenium(IV) Halide Perovskites

Abstract Vacancy‐ordered double perovskites are attracting significant attention due to their chemical diversity and interesting optoelectronic properties. With a view to understanding both the optical and magnetic properties of these compounds, two series of Ru IV halides are presented; A 2 RuCl 6 and A 2 RuBr 6 , where A is K, NH 4 , Rb or Cs. We show that the optical properties and spin‐orbit coupling (SOC) behavior can be tuned through changing the A cation and the halide. Within a series, the energy of the ligand‐to‐metal charge transfer increases as the unit cell expands with the larger A cation, and the band gaps are higher for the respective chlorides than for the bromides. The magnetic moments of the systems are temperature dependent due to a non‐magnetic ground state with J eff =0 caused by SOC. Ru‐ X covalency, and consequently, the delocalization of metal d ‐electrons, result in systematic trends of the SOC constants due to variations in the A cation and the halide anion.

Vishnoi, Pratap↗
DOE OSTI2025

Promoting the oxidative coupling of methanol and dimethylamine using group 1 alkali metals on palladium-gold nanoparticles

PdAu/SiO 2 catalysts were synthesized by strong electrostatic adsorption (SEA) and characterized by TEM, DRIFTS, XRD, XAS, and O 2 -TPD. The use of group 1 alkali salt solutions to control pH during SEA syntheses led to uptake of alkali metals observed reductions in the densities of terminal silanol groups of the SiO 2 support. In the absence of alkali metals, PdAu/SiO 2 catalyzes oxidative C-N bond formation between methanol and dimethylamine (DMA), yielding dimethylformamide (DMF) with ∼95 % carbon selectivity (CO 2 ∼5 %) at temperatures below 413 K. When Na, K, and Cs were present on the catalyst, methyl formate (MF) and tetramethylurea (TMU) were observed as additional products (combined ∼30 % carbon selectivity) while only TMU was detected for the Li-promoted catalyst. Total coupling product rate increased for promoted samples in the order Li < Na < Cs < K, and the apparent kinetics over the Cs-promoted catalyst were distinct from those over the alkali-free catalyst as the apparent reaction order with respect to DMA decreased and the apparent activation energy increased. Finally, this work demonstrates the sensitivity of oxidative coupling reactions to alkali metal promoters and the opportunity to achieve alkali promotion of metal catalysts during SEA synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Mechanistic insights into nitrogen activation on atomic Ru clusters in self-pillared pentasil using operando atomistic models and experimental kinetics

Alternative catalysts to the industrial Haber Bosch process have been of significant interest in the field of heterogeneous catalysis, yet realizing ammonia synthesis under mild conditions (e.g., 300 °C and 10 bar) is challenging due to the low per-pass conversion. One strategy is to promote the associative ammonia synthesis mechanism which eschews direct N-N bond cleavage. Here, in this work, we use self-pillared pentasil, a self-pillared hierarchical zeolite built by thin MFI zeolite nanosheets, as a support for subnanometric Ru clusters to synthesize ammonia. We show that Ru remains well-dispersed during reaction and further demonstrate that ammonia synthesis rates are higher than Cs-Ru/MgO. Reaction kinetics show a positive order in H 2 providing evidence for the associative mechanism, which then becomes negative in H 2 if Ru is allowed to aggregate into nanoparticles. Operando Density Functional Theory models for Ru speciation in SPP, free energy diagrams, and microkinetic modeling were then applied to develop a reaction mechanism that involves sequential hydrogenation of N 2 from metallic Ru clusters. For this hydrogenation to occur, there are site requirements for N 2 to adopt a bridge-bound configuration that facilitates sequential hydrogenation on single sites and metal clusters. These site requirements in turn inform the design of improved zeolite-supported ammonia synthesis catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Proteomic characterization of Mycobacterium tuberculosis subjected to carbon starvation

ABSTRACT Mycobacterium tuberculosis(Mtb) is the causative agent of tuberculosis (TB), the leading cause of infectious disease-related deaths worldwide. TB infections present on a spectrum from active to latent disease. In the human host,Mtbfaces hostile environments, such as nutrient deprivation, hypoxia, and low pH. Under these conditions,Mtbcan enter a dormant, but viable, state characterized by a lack of cell replication and increased resistance to antibiotics. DormantMtbposes a major challenge to curing infections and eradicating TB globally. We subjectedMtbmc 2 6020 (ΔlysAand ΔpanCD), a double auxotrophic strain, to carbon starvation (CS), a culture condition that induces growth stasis and mimics environmental conditions associated with dormancyin vivo. We provide a detailed analysis of the proteome in CS compared to replicating samples. We observed extensive proteomic reprogramming, with 36% of identified proteins significantly altered in CS. Many enzymes involved in oxidative phosphorylation and lipid metabolism were retained or more abundant in CS. The cell wall biosynthetic machinery was present in CS, although numerous changes in the abundance of peptidoglycan, arabinogalactan, and mycolic acid biosynthetic enzymes likely result in pronounced remodeling of the cell wall. Many clinically approved anti-TB drugs target cell wall biosynthesis, and we found that these enzymes were largely retained in CS. Lastly, we compared our results to those of other dormancy models and propose that CS produces a physiologically distinct state of stasis compared to hypoxia inMtb. IMPORTANCE Tuberculosis is a devastating human disease that kills over 1.2 million people a year. This disease is caused by the bacterial pathogenMycobacterium tuberculosis(Mtb).Mtbexcels at surviving in the human host by entering a non-replicating, dormant state. The current work investigated the proteomic changes thatMtbundergoes in response to carbon starvation, a culture condition that models dormancy. The authors found broad effects of carbon starvation on the proteome, with the relative abundance of 37% of proteins significantly altered. Protein changes related to cell wall biosynthesis, metabolism, and drug susceptibility are discussed. Proteins associated with a carbon starvation phenotype are identified, and results are compared to other dormancy models, including hypoxia.

Microbiology↗
DOE OSTI2020

Materials Data on CsB2P2HO9 by Materials Project

CsB2P2HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to one H1+ and twelve O2- atoms. The Cs–H bond length is 3.24 Å. There are a spread of Cs–O bond distances ranging from 3.19–3.61 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.53 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. H1+ is bonded in a linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one B3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2VHO4 by Materials Project

Cs2VHO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one H1+ and six O2- atoms. The Cs–H bond length is 3.15 Å. There are a spread of Cs–O bond distances ranging from 2.86–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.94 Å) and one longer (3.12 Å) Cs–O bond lengths. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.80 Å) V–O bond length. H1+ is bonded in a linear geometry to one Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one V5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1993

PIG (partially ionized globule) anatomy - Density and temperature structure of the bright-rimmed globule IC 1396E

The density and temperature structure of the bright-rimmed cometary globule IC 1396E is estimated, and the possibility that recent internal star formation was triggered by the ionization front in its southern surface is assessed. On the basis of NH3 data, gas temperatures in the globule are found to increase outward from the center, from a minimum of 17 K in its tail to a maximum of 26 K on the surface most directly facing the stars ionizing IC 1396. On the basis of a microturbulent radiative transfer code to model the radial dependence of the CS line intensities, and also the intensities of the optically thin 2-1 and 5-4 lines toward the cloud center, a radial density dependence of r exp -1.55 to r exp -1.75 is found.

Serabyn, E.↗
DOE OSTI2020

Materials Data on Cs3Re6(S4Cl3)2 by Materials Project

Cs3Re6(S4Cl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two S2- and five Cl1- atoms. There are one shorter (3.54 Å) and one longer (3.70 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.51–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six S2- and four Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.66–4.04 Å. There are two shorter (3.54 Å) and two longer (3.55 Å) Cs–Cl bond lengths. There are three inequivalent Re+3.17+ sites. In the first Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.42 Å) and two longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.44 Å. In the second Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.44–2.46 Å. The Re–Cl bond length is 2.45 Å. In the third Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. All Re–S bond lengths are 2.41 Å. The Re–Cl bond length is 2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.17+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.17+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.17+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re+3.17+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re+3.17+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.17+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3InP2 by Materials Project

Cs3InP2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.53–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.99 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.48–3.91 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.60–4.06 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.49–4.23 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.47–3.78 Å. In the seventh Cs1+ site, Cs1+ is bonded to four P3- atoms to form distorted CsP4 tetrahedra that share corners with four InP4 tetrahedra and an edgeedge with one InP4 tetrahedra. There are a spread of Cs–P bond distances ranging from 3.41–3.79 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.55–3.97 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.62–4.06 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.56–3.97 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.60–4.16 Å. In the twelfth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.67–4.08 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share a cornercorner with one CsP4 tetrahedra, an edgeedge with one CsP4 tetrahedra, and edges with two InP4 tetrahedra. There are a spread of In–P bond distances ranging from 2.65–2.71 Å. In the second In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with three equivalent CsP4 tetrahedra and edges with two InP4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) In–P bond lengths. In the third In3+ site, In3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.47–2.61 Å. In the fourth In3+ site, In3+ is bonded in a distorted trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.48–2.64 Å. There are eight inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the third P3- site, P3- is bonded in a 7-coordinate geometry to five Cs1+ and two In3+ atoms. In the fourth P3- site, P3- is bonded in a 2-coordinate geometry to seven Cs1+ and two equivalent In3+ atoms. In the fifth P3- site, P3- is bonded in a 7-coordinate geometry to six Cs1+ and two In3+ atoms. In the sixth P3- site, P3- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the seventh P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom. In the eighth P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Th(AsO4)2 by Materials Project

Cs2Th(AsO4)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent O2- atoms to form distorted CsO4 hexagonal bipyramids that share corners with four equivalent ThO8 hexagonal bipyramids, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent CsO4 hexagonal bipyramids. All Cs–O bond lengths are 3.03 Å. Th4+ is bonded to eight O2- atoms to form distorted ThO8 hexagonal bipyramids that share corners with eight equivalent CsO4 hexagonal bipyramids, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent AsO4 tetrahedra. There are four shorter (2.37 Å) and four longer (2.55 Å) Th–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent ThO8 hexagonal bipyramids, corners with four equivalent CsO4 hexagonal bipyramids, and an edgeedge with one ThO8 hexagonal bipyramid. All As–O bond lengths are 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Th4+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PbN2(ClO3)2 by Materials Project

Cs2PbN2(O3Cl)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight O2- and four equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.74 Å. There are two shorter (3.57 Å) and two longer (3.97 Å) Cs–Cl bond lengths. Pb2+ is bonded to four equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing PbCl4O4 hexagonal bipyramids. All Pb–O bond lengths are 2.82 Å. All Pb–Cl bond lengths are 2.90 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one N5+, and one Cl1- atom. The O–Cl bond length is 3.48 Å. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+, one Pb2+, one N5+, and one Cl1- atom. The O–Cl bond length is 3.41 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Cs1+, two equivalent Pb2+, and three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PtC4(IN2)2 by Materials Project

Cs2PtC4(N2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to six N3- and three equivalent I1- atoms. There are a spread of Cs–N bond distances ranging from 3.31–3.65 Å. There are a spread of Cs–I bond distances ranging from 4.14–4.21 Å. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent I1- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Pt–C bond lengths. Both Pt–I bond lengths are 2.73 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one C+3.50+ atom. I1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Pt2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCoH24(C7N4)2 by Materials Project

CsCo(CN)6(N(CH3)4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four tetramethylammonium molecules and one CsCo(CN)6 framework. In the CsCo(CN)6 framework, Cs1+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (3.69 Å) and two longer (3.73 Å) Cs–N bond lengths. Co1+ is bonded in an octahedral geometry to six C+0.14- atoms. All Co–C bond lengths are 1.88 Å. There are two inequivalent C+0.14- sites. In the first C+0.14- site, C+0.14- is bonded in a linear geometry to one Co1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+0.14- site, C+0.14- is bonded in a linear geometry to one Co1+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Cs1+ and one C+0.14- atom. In the second N3- site, N3- is bonded in a single-bond geometry to one Cs1+ and one C+0.14- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGaP3HO10 by Materials Project

CsGaP3HO10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.72 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH5S2(NO3)2 by Materials Project

CsH5S2(NO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two CsH5S2(NO3)2 sheets oriented in the (0, 0, 1) direction. Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with six SNO3 tetrahedra, edges with two equivalent CsO8 hexagonal bipyramids, and an edgeedge with one SNO3 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.14–3.45 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. The N–S bond length is 1.80 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four equivalent CsO8 hexagonal bipyramids and an edgeedge with one CsO8 hexagonal bipyramid. There is two shorter (1.47 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form distorted SNO3 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S2- atom.

36 MATERIALS SCIENCE↗