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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb(MoSe)3 by Materials Project

Rb(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine equivalent Se atoms. There are three shorter (3.61 Å) and six longer (3.65 Å) Rb–Se bond lengths. Mo is bonded in a distorted see-saw-like geometry to four equivalent Se atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. Se is bonded in a 7-coordinate geometry to three equivalent Rb and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(WO4)8 by Materials Project

Rb(WO4)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Rb–O bond lengths are 2.95 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of W–O bond distances ranging from 1.86–2.00 Å. In the second W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of W–O bond distances ranging from 1.77–2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one W atom. In the third O site, O is bonded in a distorted water-like geometry to two equivalent O atoms. Both O–O bond lengths are 2.06 Å. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighth O site, O is bonded in a single-bond geometry to one W and one O atom. In the ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the tenth O site, O is bonded in a linear geometry to two W atoms. In the eleventh O site, O is bonded in a linear geometry to two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(GePt)4 by Materials Project

Rb(PtGe)4 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent Pt atoms. There are four shorter (3.42 Å) and four longer (3.56 Å) Rb–Pt bond lengths. Pt is bonded in a 7-coordinate geometry to two equivalent Rb and five equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.63 Å. Ge is bonded in a 5-coordinate geometry to five equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(AsIr)2 by Materials Project

Rb(IrAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight equivalent As atoms. All Rb–As bond lengths are 3.57 Å. Ir is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing IrAs4 tetrahedra. All Ir–As bond lengths are 2.47 Å. As is bonded in a 8-coordinate geometry to four equivalent Rb and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(PIr)2 by Materials Project

Rb(IrP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight equivalent P atoms. All Rb–P bond lengths are 3.56 Å. Ir is bonded to four equivalent P atoms to form a mixture of distorted edge and corner-sharing IrP4 tetrahedra. All Ir–P bond lengths are 2.36 Å. P is bonded in a 8-coordinate geometry to four equivalent Rb and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Composition-Dependent Photoluminescence Properties and Anti-Counterfeiting Applications of A 2 AgX 3 (A = Rb, Cs; X = Cl, Br, I)

Copper(I) halides are emerging as attractive alternatives to lead halide perovskites for optical and electronic applications. However, blue-emitting all-inorganic copper(I) halides suffer from poor stability and lack of tunability of their photoluminescence (PL) properties. In this work, the preparation of silver(I) halides A 2 AgX 3 (A = Rb, Cs; X = Cl, Br, I) through solid-state synthesis is reported. In contrast to the Cu(I) analogs, A 2 AgX 3 are broad-band emitters sensitive to A and X site substitutions. First-principle calculations show that defect-bound excitons are responsible for the observed main PL peaks in Rb 2 AgX 3 and that self-trapped excitons (STEs) contribute to a minor PL peak in Rb 2 AgBr 3 . This is in sharp contrast to Rb 2 CuX 3 , in which the PL is dominated by the emission by STEs. Moreover, the replacement of Cu(I) with Ag(I) in A 2 AgX 3 significantly improves photostability and stability in the air under ambient conditions, which enables their consideration for practical applications. Thus, luminescent inks based on A 2 AgX 3 are prepared and successfully used in anti-counterfeiting applications. The excellent light emission properties, significantly improved stability, simple preparation method, and tunable light emission properties demonstrated by A 2 AgX 3 suggest that silver(I) halides may be attractive alternatives to toxic lead halide perovskites and unstable copper(I) halides for optical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

All-Inorganic Open-Framework Chalcogenides, A 3 Ga 5 S 9 · x H 2 O ( A = Rb and Cs), Exhibiting Ultrafast Uranyl Remediation and Illustrating a Novel Post-Synthetic Preparation of Open-Framework Oxychalcogenides

Fast and effective uranyl sequestration is of interest to the nuclear industry. Recently layered chalcogenide materials have demonstrated fast, selective, and efficient sorption properties towards uranyl cations and the development and investigation of new types of chalcogenide materials continues to be of interest and represents an intriguing option for uranyl remediation. Three new all-inorganic A 3 Ga 5 S 9 ·xH 2 O (A = Rb, Rb/Cs, and Cs) open-framework chalcogenides were obtained via an in-situ alkali carbonate to alkali sulfide conversion process achieved under mild hydrothermal conditions. The structures of the all-inorganic open framework chalcogenides consist of a 2-fold interpenetrated diamond-like 3D framework containing pseudo-T 3 [Ga 10 S 20 ] 10– supertetrahedra. 48% of the structural volume is occupied by A + cations and water species, as established by single-crystal X-ray diffraction (SCXRD), infrared (IR) and energy-dispersive (EDS) spectroscopies. The dynamic nature of the A + cations and water molecules within the pores was investigated via single crystal X-ray diffraction as well as by IR spectroscopy monitored H 2 O to D 2 O exchange experiments. Framework stability was probed with post-synthetic treatment of A 3 Ga 5 S 9 ·xH 2 O (A = Rb and Cs) samples in acidic solutions that resulted in the formation of the oxysulfide (A/H) 3 Ga 5 S 9–y O y ·xH 2 O (A = Rb and Cs; y = 0–1), as shown by SCXRD and IR. Ion-exchange studies on A 3 Ga 5 S 9 ·xH 2 O (A = Rb and Cs) samples were carried out utilizing a uranyl acetate solution. The presence of the UO 2 2+ species in the ion-exchanged product was supported by IR and EDS spectroscopies. Batch method ion-exchange experiments on Cs 3 Ga 5 S 9 ·xH 2 O powder demonstrated fast kinetics with 95% uranyl removal from the uranyl acetate solution during the first minute, a maximum uranyl uptake capacity of 15mg/g, and the subsequent elution of uranyl species with KCl solution. Furthermore, the porous and dynamic nature of the A 3 Ga 5 S 9 ·xH 2 O framework coupled with effective UO 2 2+ ···S 2– bonding interactions makes it a good potential sorbent for uranyl remediation from aqueous media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

On-Chip Tuning of Superconductivity in Fullerides via Current-Driven Rb + Intercalation

An in-operando electro-intercalation method for the on-chip synthesis of alkali-metal-intercalated materials and their Raman spectroscopic and transport characterization in ultrahigh vacuum (UHV) is developed. We apply this method to synthesize fulleride superconductors via Rb + intercalation into a C 60 film. During the intercalation, we monitor the stoichiometry via UHV-Raman spectroscopy and probe superconductivity via transport measurements. An increase of the superconducting transition temperature from 7.0 K to 14.5 K is observed when the stoichiometry is tuned from Rb 2.7 C 60 to Rb 3 C 60 . In our experiment, an ionic Rb+ flux into the host material is induced by an applied electronic current via a Butler–Volmer-type mechanism. Electro-intercalation captivates through improved stoichiometric precision, the ability to smoothly vary stoichiometry via duration of current application, and the absence of a lower limit of the volume of the host material. It represents a powerful concept for the on-chip synthesis of intercalated materials, battery research, and beyond.

Raman↗
DOE OSTI2021

A series of Rb 4 Ln 2 (P 2 S 6 )(PS 4 ) 2 (Ln = La, Ce, Pr, Nd, Sm, Gd) rare earth thiophosphates with two distinct thiophosphate units [P V S 4 ] 3- and [P IV 2 S 6 ] 4-

A series of rubidium rare earth thiophosphates with the formula Rb 4 Ln 2 (P 2 S 6 )(PS 4 ) 2 (Ln = La, Ce, Pr, Nd, Sm, and Gd) were synthesized using the high temperature molten flux crystal growth method utilizing a RbBr flux. Single crystals of all title compounds, as well as phase pure powders of the La-, Ce-, and Sm-containing compositions, were obtained. Single crystals of the title compounds were characterized by single crystal and powder X-ray diffraction for structure and phase identification. Rb 4 Ln 2 (P 2 S 6 )(PS 4 ) 2 crystallizes in the monoclinic crystal system adopting the P2 1 /n space group for the large rare earths (Ln = La, Ce, Pr) and the C2/c space group for the smaller rare earths (Ln = Nd, Sm, Gd). This Rb 4 Ln 2 (P 2 S 6 )(PS 4 ) 2 series is a rare example of thiophosphates containing both tetrahedral [P V S 4 ] 3– and dimeric [P IV 2 S 6 ] 4– thiophosphate units that, in this structural family, link corrugated rare earth sulfide chains into sheets. Here, the band gaps of the materials were determined from UV–Vis data and the fluorescence spectrum of Rb 4 Ce 2 (P 2 S 6 )(PS 4 ) 2 was collected. Optical band gaps were estimated to be 2.9 and 2.4 for the Nd and Sm analogues, respectively.

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

Polymorphism in A 3 MF 6 (A = Rb, Cs; M = Al, Ga) grown using mixed halide fluxes

Single crystals of A 3 MF 6 (A = Rb, Cs; M = Al, Ga) were grown from mixed alkali chloride/fluoride fluxes in sealed silver tubes. For Cs 3 AlF 6 and Cs 3 GaF 6 , two polymorphs were observed at room temperature: m-Cs 3 MF 6 and o-Cs 3 MF 6 . For the two Rb containing compositions, only one room temperature polymorph was observed: o-Rb 3 AlF 6 and t-Rb 3 GaF 6 , respectively. Simultaneous TGA/DSC and high temperature SCXRD/PXRD were used to study the high temperature behavior of A 3 MF 6 . Here, the compounds of all four compositions were found to undergo structure transitions upon heating to the same cubic structure type, c-A 3 MF 6 .

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

Cross sections of the 83 Rb⁢(p,γ)⁢ 84 Sr and 84 Kr⁢(p,γ)⁢ 85 Rb reactions at energies characteristic of the astrophysical γ process

We have measured the cross section of the Rb 83 ( p , γ ) Sr 84 radiative capture reaction in inverse kinematics using a radioactive beam of Rb 83 at incident energies of 2.4 and 2.7 A MeV. Prior to the radioactive beam measurement, the Kr 84 ( p , γ ) Rb 85 radiative capture reaction was measured in inverse kinematics using a stable beam of Kr 84 at an incident energy of 2.7 A MeV. The effective relative kinetic energies of these measurements lie within the relevant energy window for the γ process in supernovae. The central values of the measured partial cross sections of both reactions were found to be 0.17 – 0.42 times the predictions of statistical model calculations. Assuming the predicted cross section at other energies is reduced by the same factor leads to a slightly higher calculated abundance of the p nucleus Sr 84 , caused by the reduced rate of the Sr 84 ( γ , p ) Rb 83 reaction derived from the present measurement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1987

Rb-Sr and Sm-Nd isotope geochemistry and chronology of cherts from the Onverwacht Group (3.5 AE), South Africa

An Rb-Sr and Sm-Nd isotopic analysis of Archean chert samples from the Onverwacht Group, South Africa is presented, showing the same characteristic Rb and Sr concentrations as Phanerozoic cherts, with a very large range of Rb-87/Sr-86 ratios. A good correlation line in the Rb-87 to Sr-87 evolution diagram, corresponding to an age of about 2119 My and an initial Sr-87/Sr-86 ratio of about 0.72246, is derived which may be interpreted as reflecting the age of rehomogenization of the Sr in the protolith and the recrystallization of these cherts due to circulating hydrothermal fluids during regional metamorphism about 1.4 AE after deposition of the Onverwacht Group. The Sm-Nd systematics reflect an ancient source age of about 3.5 AE.

Weis, D.↗
NASA NTRS1988

Decoupled Rb-Sr and Sm-Nd isotopic evolution of the continental crust

Evidence was presented that the Rb-Sr and Sm-Nd isotopic systems are decoupled in crust-mantle evolution. Rare earth element (including Sm and Nd) residue principally in silicates, and are resistant to mobilization by weathering and metamorphism. In contrast, Rb and Sr are easily fractionated by crustal processes and residue in carbonates as well as in silicates. As a result, continental Sr, but not Nd, can be recycled into the mantle by exchange of seawater with basalt at spreading ridges and by subduction of carbonates associated with ridge processes. These effects result in mean Rb-Sr ages of the continental crust and of the upper mantle that are too young. Crustal growth curves based largely on Rb-Sr data, such that of Hurley and Rand, are therefore incorrect.

Goldstein, S. L.↗
NASA NTRS2009

Sm-Nd and Rb-Sr Ages for Northwest Africa 2977, A Young Lunar Gabbro from the PKT

Northwest Africa (NWA) 2977 is an olivine gabbro cumulate equivalent to one of the lithologies in lunar mare breccia NWA 773 [1,2,3]. The Ar-39-Ar-40 age is 2.77+/-0.04 Ga based on the last approx.57% of the gas release [4], similar to results for NWA 773 [5]. A Sm-Nd age (T) of 2.865+/-0.031 Ga and Epsilon(sub Nd) = -7.84+/-0.22 for the NWA 773 gabbro reported by [6] has been revised to T = 2.993+/-=0.032 Ga, Epsilon(sub Nd) -4.5+/-0.3 [7]. Sm-147-Nd-143 isochron for NWA 2977: Whole rock, pyroxene, olivine, plagioclase, whole rock leachate (approx.phosphate) and the combined leachates from the mineral separates yield a well defined Sm-Nd isochron for an age T = 3.10+/-0.05 Ga and Epsilon(sub Nd-CHUR) = -3.74+/-0.26 [8], or Epsilon(sub Nd-HEDR) = -4.61+/-0.26 [9]. Rb-87-Sr-87 isochron: NWA 2977 contains only a modest amount of Rb and/or Sr contamination. The Sr-isotopic composition of the contaminant closely resembles that of seawater. The whole rock residue after leaching combined with leach residues for plagioclase and pyroxene define an isochron age of 3.29+/-0.11 Ga for initial Sr-87/Sr-86 = 0.70287+/-18. The olivine residue, with lower Sr abundance of approx 1.5 ppm, is only slightly displaced from the isochron. The relatively small uncertainties of the Rb-Sr isochron parameters and near-concordancy with the Sm-Nd age indicate that both the Rb-Sr and the Sm-Nd ages are reliable.

Nyquist, L. E.↗
DOE OSTI2020

Materials Data on Rb(WO3)3 by Materials Project

Rb(WO3)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.34–3.38 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.35–3.38 Å. There are six inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the third W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.95–2.00 Å. In the fourth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. In the fifth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.92 Å) and four longer (1.96 Å) W–O bond length. In the sixth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.90–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(SnSe2)2 by Materials Project

Rb(SnSe2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.14 Å. There are four inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.61 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.54–2.61 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.48–2.63 Å. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.77–3.22 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and two Sn+3.50+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Sn+3.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sn+3.50+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to one Rb1+ and two Sn+3.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(Zr3Te4)4 by Materials Project

Rb(Zr3Te4)4 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.67–4.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.67–4.11 Å. There are eight inequivalent Zr+2.58+ sites. In the first Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Te bond distances ranging from 2.90–3.06 Å. In the second Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.90–3.04 Å. In the third Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.06 Å. In the fourth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.10 Å. In the fifth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the sixth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the seventh Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.91–3.00 Å. In the eighth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.91–3.00 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Rb1+ and four Zr+2.58+ atoms. In the fifth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the sixth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the tenth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the eleventh Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the twelfth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(YbS2)3 by Materials Project

YbRb(YbS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two ytterbium molecules; and one Rb(YbS2)2 sheet oriented in the (0, 0, 1) direction. In the Rb(YbS2)2 sheet, Rb1+ is bonded in a square co-planar geometry to four equivalent S+1.33- atoms. All Rb–S bond lengths are 3.29 Å. Yb+2.33+ is bonded in a linear geometry to two equivalent S+1.33- atoms. Both Yb–S bond lengths are 2.62 Å. S+1.33- is bonded in a 3-coordinate geometry to one Rb1+, one Yb+2.33+, and one S+1.33- atom. The S–S bond length is 2.10 Å.

36 MATERIALS SCIENCE↗