Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Pt(NO)6”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U2SnPt2 by Materials Project

U2Pt2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are two shorter (2.91 Å) and four longer (2.95 Å) U–Pt bond lengths. Pt is bonded in a 8-coordinate geometry to six equivalent U and two equivalent Sn atoms. Both Pt–Sn bond lengths are 2.79 Å. Sn is bonded in a square co-planar geometry to four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Pt by Materials Project

Zr2Pt crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pt atoms. All Zr–Pt bond lengths are 2.83 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Pt atoms. There are two shorter (2.80 Å) and two longer (3.22 Å) Zr–Pt bond lengths. Pt is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Pt3 by Materials Project

Y5Pt3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Pt atoms. All Y–Pt bond lengths are 3.06 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Y–Pt bond distances ranging from 2.91–3.32 Å. Pt is bonded in a 9-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Final Technical Report for project entitled Highly Active, Durable, and Ultra-Low PGM NSTF Thin Film ORR Catalysts and Support

In this project, the objective was to develop new oxygen reduction reaction (ORR) electrocatalysts for proton exchange membrane fuel cells (PEMFCs) which could exceed all of the Department of Energy (DOE) 2020 targets listed in DE-FOA-0001224, Subtopic 1b, Table I. The expected outcome was development of one or more electrocatalysts which are substantially improved over the current state-of-the-art in terms of overall activity, durability, and cost, and are suitable for automotive traction and stationary fuel cell applications. This report summarizes this project’s progress towards meeting the stated objectives and includes a summary of key findings and conclusions. The development activities towards new highly active and durable thin film electrocatalysts has led to the discovery of several electrocatalysts which approached or exceeded several DOE 2020 targets for activity, durability, and performance in proton exchange membrane fuel cell (membrane electrode assemblies (MEAs). In this project, electrocatalyst development focused on systematic physical and electrochemical characterization of electrocatalyst activity, durability, and performance in MEAs as a function of electrocatalyst fabrication, compositional and structural variables. The project approach was to develop relationships between the catalyst functional responses (activity, durability and performance) with catalyst physical properties and catalyst fabrication methods. Additionally, the thin film catalysts were integrated onto the unique and durable 3M Nanostructured Thin Film (NSTF) support, consisting of arrays of self-assembled organic crystalline whiskers. The catalysts were evaluated against the project targets via extensive electrochemical characterization in MEA format at 3M, advanced structural and compositional microscopy at Oak Ridge National Laboratory (ORNL), and atomic structure analysis via XAFS at Argonne National Laboratory (ANL). The extensive electrochemical and physical characterization resulted in development of several trends which correlate the catalysts’ electrochemical properties to their physical properties, including composition, structure, and method of fabrication. The development was guided by density functional theory (DFT) modeling at Purdue University and kinetic Monte Carlo (kMC) modeling at Johns Hopkins University. The catalyst simulations provided key insights into the observed experimental activity and durability trends, and additionally were utilized to assess new electrocatalyst concepts prior to or coincident with physical catalyst development. This development has led to several electrocatalyst candidates with activity and durability which approach or exceed DOE targets. One class of catalysts, based on nm-scale thin layers of Pt on Ir, met or exceeded 6 of the 6 DOE targets the project addressed.

08 HYDROGEN↗
DOE OSTI2020

Materials Data on GePt by Materials Project

PtGe is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pt2- is bonded in a 6-coordinate geometry to six equivalent Ge2+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.70 Å. Ge2+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

pH-Mediated Colorimetric and Luminescent Sensing of Aqueous Nitrate Anions by a Platinum(II) Luminophore@Mesoporous Silica Composite

Increased levels of nitrate (NO 3 – ) in the environment can be detrimental to human health. Herein, we report a robust, cost-effective, and scalable, hybrid material-based colorimetric/luminescent sensor technology for rapid, selective, sensitive, and interference-free in situ NO 3 – detection. These hybrid materials are based on a square-planar platinum(II) salt [Pt(tpy)Cl]PF6 (tpy = 2,2';6',2''-terpyridine) supported on mesoporous silica. The platinum salt undergoes a vivid change in color and luminescence upon exposure to aqueous NO 3 – anions at pH ≤ 0 caused by substitution of the PF6– anions by aqueous NO 3 – . This change in photophysics of the platinum salt is induced by a rearrangement of its crystal lattice that leads to an extended Pt···Pt···Pt interaction, along with a concomitant change in its electronic structure. Furthermore, incorporating the material into mesoporous silica enhances the surface area and increases the detection sensitivity. A NO 3 – detection limit of 0.05 mM (3.1 ppm) is achieved, which is sufficiently lower than the ambient water quality limit of 0.16 mM (10 ppm) set by the United States Environmental Protection Agency. The colorimetric/luminescence of the hybrid material is highly selective to aqueous NO 3 – anions in the presence of other interfering anions, suggesting that this material is a promising candidate for the rapid NO 3 – detection and quantification in practical samples without separation, concentration, or other pretreatment steps.

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

Materials Data on Si5Pt6 by Materials Project

Pt6Si5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.49–2.67 Å. In the second Pt2- site, Pt2- is bonded in a distorted rectangular see-saw-like geometry to four Si+2.40+ atoms. There are two shorter (2.43 Å) and two longer (2.48 Å) Pt–Si bond lengths. In the third Pt2- site, Pt2- is bonded to five Si+2.40+ atoms to form distorted edge-sharing PtSi5 square pyramids. There are a spread of Pt–Si bond distances ranging from 2.44–2.56 Å. In the fourth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.51–2.58 Å. In the fifth Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.35–2.70 Å. In the sixth Pt2- site, Pt2- is bonded in a 4-coordinate geometry to five Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.36–2.90 Å. There are five inequivalent Si+2.40+ sites. In the first Si+2.40+ site, Si+2.40+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Si+2.40+ site, Si+2.40+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the third Si+2.40+ site, Si+2.40+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the fourth Si+2.40+ site, Si+2.40+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the fifth Si+2.40+ site, Si+2.40+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Tuning Ligand–Coordinated Single Metal Atoms on TiO 2 and their Dynamic Response during Hydrogenation Catalysis

Ligand-coordinated supported catalysts (LCSCs) are of growing interest for heterogeneous single-atom catalysis. Here, the effect of the choice of organic ligand on the activity and stability of TiO 2 -supported single-atom Pt-ligand catalysts was investigated for ethylene hydrogenation. The activity of these catalysts showed a significant dependence on the choice of ligand and also correlated with coordination number for Pt-ligand and Pt-Cl - . Of the three ligands examined in this study, the one with the lowest Pt coordination number, 1,10-phenanthroline-5,6-dione (PDO), showed the lowest reaction temperature and highest reaction rate, likely due to those metal sites being more accessible to reactant adsorption. In-situ X-ray absorption spectroscopy (XAS) experiments showed that the activity also correlated with good heterolytic dissociation of hydrogen, which was supported by OH/OD exchange experiments and was the rate-determining step of the hydrogenation reaction. In these in-situ XAS experiments up to 190 degrees C, the supported Pt-ligand catalyst showed excellent stability against structural and chemical change. Instead of Pt, the PDO ligand could be coordinated with Ir on TiO 2 to form Ir LCSCs that showed slow activation by loss of Ir-Cl bonds, then excellent stability in the hydrogenation of ethylene. Furthermore, these results provide the chance to engineer ligand-coordinated supported catalysts at the single-atom catalyst level by the choice of ligand and enable new applications at relatively high temperature.

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

Materials Data on Ca2Sn5Pt3 by Materials Project

Ca2Pt3Sn5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Pt and six Sn atoms. Both Ca–Pt bond lengths are 3.26 Å. There are a spread of Ca–Sn bond distances ranging from 3.24–3.28 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Ca–Pt bond distances ranging from 2.95–3.39 Å. There are a spread of Ca–Sn bond distances ranging from 3.20–3.45 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Ca and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.96 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ca and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.68–2.85 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.78–2.92 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ca, three equivalent Pt, and one Sn atom. The Sn–Sn bond length is 3.09 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ca and four Pt atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ca and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ca and four Pt atoms. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to four Ca, three Pt, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSi12Pt5 by Materials Project

BaPt5Si12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four Pt2- atoms. All Ba–Pt bond lengths are 3.48 Å. There are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.48 Å. In the second Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Si+0.67+ atoms. There are four shorter (2.55 Å) and four longer (2.56 Å) Pt–Si bond lengths. In the third Pt2- site, Pt2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.48 Å. In the fourth Pt2- site, Pt2- is bonded in a 8-coordinate geometry to eight Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.75 Å. In the fifth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to eight Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.43–2.89 Å. In the sixth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Si+0.67+ atoms. All Pt–Si bond lengths are 2.54 Å. There are six inequivalent Si+0.67+ sites. In the first Si+0.67+ site, Si+0.67+ is bonded to four Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra. In the second Si+0.67+ site, Si+0.67+ is bonded in a bent 120 degrees geometry to two Pt2- atoms. In the third Si+0.67+ site, Si+0.67+ is bonded in a bent 120 degrees geometry to two Pt2- atoms. In the fourth Si+0.67+ site, Si+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three Pt2- atoms. In the fifth Si+0.67+ site, Si+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three Pt2- atoms. In the sixth Si+0.67+ site, Si+0.67+ is bonded to four Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ge4Pt7 by Materials Project

Ce2Pt7Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eleven Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.22–3.71 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.08–3.28 Å. There are seven inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and four Ge2+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.83 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to two equivalent Ce3+ and three Ge2+ atoms. There are two shorter (2.57 Å) and one longer (2.61 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 6-coordinate geometry to three Ce3+ and four Ge2+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.46–2.61 Å. In the fourth Pt2- site, Pt2- is bonded to three equivalent Ce3+ and four Ge2+ atoms to form a mixture of distorted face and edge-sharing PtCe3Ge4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.59 Å) Pt–Ge bond lengths. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two Ce3+ and three Ge2+ atoms. There are one shorter (2.46 Å) and two longer (2.66 Å) Pt–Ge bond lengths. In the sixth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to three equivalent Ce3+ and four Ge2+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.43–2.81 Å. In the seventh Pt2- site, Pt2- is bonded in a 3-coordinate geometry to three Ce3+ and three Ge2+ atoms. There are one shorter (2.45 Å) and two longer (2.58 Å) Pt–Ge bond lengths. There are four inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Ge2+ site, Ge2+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the third Ge2+ site, Ge2+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the fourth Ge2+ site, Ge2+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Ga16Pt7 by Materials Project

Ti6Pt7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted square co-planar geometry to four equivalent Ga atoms. All Ti–Ga bond lengths are 2.71 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to eight Ga atoms. There are four shorter (2.54 Å) and four longer (2.70 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pt–Ga bond lengths are 2.60 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Pt atoms. In the second Ga site, Ga is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing GaPt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U(PtS2)3 by Materials Project

Rb2U(PtS2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. All Rb–S bond lengths are 3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.63–3.82 Å. U6+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.72 Å) and two longer (2.74 Å) U–S bond lengths. There are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pt–S bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+, one U6+, and two Pt+1.33+ atoms. In the second S2- site, S2- is bonded to three Rb1+, one U6+, and two equivalent Pt+1.33+ atoms to form a mixture of distorted edge, face, and corner-sharing SRb3UPt2 octahedra. The corner-sharing octahedra tilt angles range from 29–77°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2U(PtSe2)3 by Materials Project

Cs2Pt3USe6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.58 Å) and four longer (3.59 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.82–4.26 Å. U6+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.86 Å) and two longer (2.89 Å) U–Se bond lengths. There are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Pt–Se bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+, one U6+, and two Pt+1.33+ atoms. In the second Se2- site, Se2- is bonded to three Cs1+, one U6+, and two equivalent Pt+1.33+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCs3UPt2 octahedra. The corner-sharing octahedra tilt angles range from 28–82°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Ga16Pt7 by Materials Project

Zr6Pt7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Pt and eight Ga atoms. All Zr–Pt bond lengths are 3.22 Å. There are four shorter (2.87 Å) and four longer (3.20 Å) Zr–Ga bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted face and corner-sharing PtZr4Ga8 cuboctahedra. There are four shorter (2.56 Å) and four longer (2.75 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pt–Ga bond lengths are 2.61 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Zr and three equivalent Pt atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Zr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2U(PtS2)3 by Materials Project

Cs2Pt3US6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.48 Å) and four longer (3.49 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.76–4.07 Å. U6+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.72 Å) and two longer (2.75 Å) U–S bond lengths. There are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pt–S bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+, one U6+, and two Pt+1.33+ atoms. In the second S2- site, S2- is bonded to three Cs1+, one U6+, and two equivalent Pt+1.33+ atoms to form a mixture of distorted edge, face, and corner-sharing SCs3UPt2 octahedra. The corner-sharing octahedra tilt angles range from 27–83°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PtI5 by Materials Project

Rb2PtI5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Rb–I bond distances ranging from 3.80–4.23 Å. Pt is bonded to six I atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Pt–I bond distances ranging from 2.68–2.93 Å. There are three inequivalent I sites. In the first I site, I is bonded to four equivalent Rb and one Pt atom to form a mixture of distorted edge and corner-sharing IRb4Pt trigonal bipyramids. In the second I site, I is bonded in a 6-coordinate geometry to four equivalent Rb and two equivalent Pt atoms. In the third I site, I is bonded in a 3-coordinate geometry to two equivalent Rb and one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PtS6(O3F)6 by Materials Project

Cs2PtS6(O3F)6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are three shorter (3.11 Å) and three longer (3.30 Å) Cs–O bond lengths. All Cs–F bond lengths are 3.56 Å. Pt4+ is bonded to six equivalent O2- atoms to form distorted PtO6 pentagonal pyramids that share corners with six equivalent SO3F tetrahedra. All Pt–O bond lengths are 2.06 Å. S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share a cornercorner with one PtO6 pentagonal pyramid. There is two shorter (1.43 Å) and one longer (1.52 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pt4+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. F1- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.

36 MATERIALS SCIENCE↗