Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “CS(NO)2”

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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs3H(SeO4)2 by Materials Project

Cs3H(SeO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.27–3.53 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.48 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.52 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGa(SO4)2 by Materials Project

CsGa(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent O2- atoms to form distorted CsO6 cuboctahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent CsO6 cuboctahedra. All Cs–O bond lengths are 3.09 Å. Ga3+ is bonded to six equivalent O2- atoms to form distorted GaO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Ga–O bond lengths are 2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CsO6 cuboctahedra and corners with three equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSb(PO4)2 by Materials Project

CsSb(PO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent O2- atoms to form distorted CsO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with six equivalent CsO6 octahedra. All Cs–O bond lengths are 3.18 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Sb–O bond lengths are 1.99 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CsO6 octahedra and corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There is one shorter (1.49 Å) and three longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Cesium-Induced Active Sites for C–C Coupling and Ethanol Synthesis from CO 2 Hydrogenation on Cu/ZnO(000$\bar{1}$) Surfaces

The efficient conversion of carbon dioxide, a major air pollutant, into ethanol or higher alcohols is a big challenge in heterogeneous catalysis, generating great interest in both basic scientific research and commercial applications. Here, we report the facilitated methanol synthesis and the enabled ethanol synthesis from carbon dioxide hydrogenation on a catalyst generated by codepositing Cs and Cu on a ZnO(000$\bar{1}$) substrate. A combination of catalytic testing, X-ray photoelectron spectroscopy (XPS) measurements, and calculations based on density functional theory (DFT) and kinetic Monte Carlo (KMC) simulation was used. The results of XPS showed a clear change in the reaction mechanism when going from Cs/Cu(111) to a Cs/Cu/ZnO(000$\bar{1}$) catalyst. The Cs-promoting effect on C–C coupling is a result of a synergy among Cs, Cu, and ZnO components that leads to the presence of CH x and CH y O species on the surface. Furthermore, according to the DFT-based KMC simulations, the deposition of Cs introduces multifunctional sites with a unique structure at the Cu–Cs–ZnO interface, particularly being able to promote the interaction with CO 2 and thus the methanol synthesis predominantly via the formate pathway. More importantly, it tunes the CHO binding strongly enough to facilitate the HCOOH decomposition to CHO via the formate pathway, but weakly enough to allow further hydrogenation to methanol. The fine-tuning of CHO binding also enables a close alignment of a CHO pair to facilitate the C–C coupling and eventually ethanol synthesis. Our study opens new possibilities to allow the highly active and selective conversion of carbon dioxide to higher alcohols on widely used and low-cost Cu-based catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs12Nb(In2As3)3 by Materials Project

Cs12Nb(In2As3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are thirteen inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.84–3.97 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–4.02 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two As3- atoms. There are one shorter (3.54 Å) and one longer (3.90 Å) Cs–As bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.53–4.05 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–3.89 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent As3- atoms. There are one shorter (3.62 Å) and one longer (3.64 Å) Cs–As bond lengths. In the seventh Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.73–4.09 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.68–3.88 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–4.06 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.73–4.21 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.65–4.03 Å. In the twelfth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.62–4.03 Å. In the thirteenth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.64–3.93 Å. Nb5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.41–2.56 Å. There are six inequivalent In+1.67+ sites. In the first In+1.67+ site, In+1.67+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.85–2.95 Å. In the second In+1.67+ site, In+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.82–2.86 Å. In the third In+1.67+ site, In+1.67+ is bonded to four As3- atoms to form edge-sharing InAs4 tetrahedra. There are a spread of In–As bond distances ranging from 2.76–2.80 Å. In the fourth In+1.67+ site, In+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.89–3.01 Å. In the fifth In+1.67+ site, In+1.67+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are two shorter (2.89 Å) and one longer (2.92 Å) In–As bond lengths. In the sixth In+1.67+ site, In+1.67+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.71–2.81 Å. There are nine inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb5+, and two In+1.67+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and two In+1.67+ atoms. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to four Cs1+, one Nb5+, and two In+1.67+ atoms. In the seventh As3- site, As3- is bonded in a 10-coordinate geometry to eight Cs1+ and two In+1.67+ atoms. In the eighth As3- site, As3- is bonded in a 9-coordinate geometry to seven Cs1+ and two In+1.67+ atoms. In the ninth As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsIn(Cu3O4)2 by Materials Project

CsIn(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cu2+ atoms to form CsCu12 cuboctahedra that share corners with twelve equivalent CsCu12 cuboctahedra and edges with twenty-four equivalent OInCu3 tetrahedra. All Cs–Cu bond lengths are 3.32 Å. Cu2+ is bonded in a square co-planar geometry to two equivalent Cs1+ and four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.32 Å. O2- is bonded to three equivalent Cu2+ and one In3+ atom to form distorted OInCu3 tetrahedra that share corners with ten equivalent OInCu3 tetrahedra, edges with three equivalent CsCu12 cuboctahedra, and edges with three equivalent OInCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A comprehensive final summary of the MCNP calculations performed concerning the UW 137 Cs release event

This document combines and supersedes earlier reports (e.g. LA-UR-19-32358 and LA-UR-20- 22216) that discussed MCNP-calculated conversion factors (count rate per unit activity per unit area) for collimated 2”x2” NaI detectors (Ludlum model 44-10 and Thermo model SPA3) in contact with various surfaces of interest to the University of Washington 137 Cs release event. These surfaces include: Exterior surface of round and rectangular ducts, Exterior surface of outdoor brick work, Exterior surface of cast iron pipes, Exterior surface of an O 2 filter assembly For each surface, the calculated conversion factors allowed inferences on 137 Cs activity on interior surfaces based on exterior contact measurements of the 662 keV photopeak count rate. The MCNP calculations included the effect of attached collimators (i.e. either a Pb/Sb-based Ludlum or a W-based “Rees” model) on detector response. As a consequence, the conversion factors only apply to the appropriate collimated 2”x2” NaI detector operated in pulse height analysis (PHA) mode. Other assumptions affecting the calculations and valid application of the conversion factors will be outlined below.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on CsTi2P3(O5F2)2 by Materials Project

CsTi2P3(O5F2)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. All Cs–O bond lengths are 3.58 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.20 Å. Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with five PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. The Ti–F bond length is 1.84 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent TiO5F octahedra. The corner-sharing octahedra tilt angles range from 27–28°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO5F octahedra. The corner-sharing octahedra tilt angles range from 25–27°. All P–O bond lengths are 1.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ti4+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLi(B3O5)2 by Materials Project

CsLiB6O10 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.29 Å) and four longer (3.59 Å) Cs–O bond lengths. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent BO4 tetrahedra. All Li–O bond lengths are 1.97 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 corners with two equivalent LiO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. In the second 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 1.36–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TeH6(ClO3)2 by Materials Project

Cs2H6Te(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two H1+, six O2-, and three equivalent Cl1- atoms. There are one shorter (3.35 Å) and one longer (3.46 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.28–3.75 Å. There are a spread of Cs–Cl bond distances ranging from 3.43–3.61 Å. There are three 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 0.99 Å. In the second 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 third 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. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one H1+, and one Te6+ atom. Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2YbH4 by Materials Project

Cs2YbH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Cs–H bond distances ranging from 3.13–3.27 Å. Yb2+ is bonded to six H1- atoms to form corner-sharing YbH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.31 Å) and two longer (2.33 Å) Yb–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms. In the second H1- site, H1- is bonded to five equivalent Cs1+ and one Yb2+ atom to form a mixture of distorted corner and edge-sharing HCs5Yb octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Enhanced flow boiling heat transfer on chromium coated zircaloy-4 using cold spray technique for accident tolerant fuel (ATF) materials

Flow boiling heat transfer tests were conducted to evaluate the Critical Heat Flux (CHF) and Heat Transfer Coefficient (HTC) of conventional and accident tolerant fuel (ATF) cladding materials, i.e., bare Zircaloy-4 (Zr4), and Zircaloy-4 coated with Chromium using physical vapor deposition (PVD) (Zr4-Cr-PVD) and cold spray process (Zr4-Cr-CS), respectively. The tests were performed on a single heater rod with a uniform heat flux profile, at the atmospheric pressure, inlet temperature (24 °C) and mass flow rate (750 kg/m 2 s). HTC’s were increased by 5.2% and 3.3% on Zr4-Cr-CS compared to bare Zr4 and Zr4-Cr-PVD. Improved HTCwas attributed to the increased void fraction and high roughness (Ra = 532 nm) of the Zr4-Cr-CS. In detail, the micro-cavities, which act as bubble seeds, were entirely distributed on the Zr4-Cr-CS, and these micro-cavities generated smaller and faster bubbles, thus the void fraction increased by 10.9% compared to bare Zr4. HTC is improved by these smaller and faster bubbles which can remove heat from the heater rod surface more efficiently. To identify the exact location of CHF, the surface temperature profile was measured using advanced fiber-optic sensors which have high temporal/spatial resolution (distance between point to point: ~2.5 mm, frequency ~100 Hz). CHF occurred at 80–95% along the heated length and showed an 11.6% reduction on Zr4-Cr-CS compared to bare Zr4. We hypothesize the CHF reduction was caused by the lower wettability of the Zr4-Cr-CS which reduces the liquid supply to the surface, and vigorous bubble accumulation owing to high void fraction near the outlet, which results in early formation of the vapor film. During the post-CHF quenching phase, the rougher Zr4-Cr-CS showed larger cooling rates compared to the bare Zr4 and Zr4-Cr-PVD, preventing of oxidation by chromium layer. In conclusion, we demonstrate that the high roughness on the Zr4-Cr-CS increased the number of micro-cavities on the surface, resulting in 5.2% increase in HTC and improvement in the quenching heat transfer performance whereas CHF was 11.6% reduced compared to bare Zr4. Overall statistically there is little effect in the coating with regards to CHF and slight improvement in HTC.

42 ENGINEERING↗
DOE OSTI2020

Materials Data on Cs2MgH12(SO7)2 by Materials Project

Cs2MgH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Cs–H bond length is 3.17 Å. There are a spread of Cs–O bond distances ranging from 3.10–3.35 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. There are six inequivalent H1+ sites. In the first 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 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 O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. 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 trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 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 3-coordinate geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CuH12(SO7)2 by Materials Project

Cs2CuH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.11 Å. There are a spread of Cs–O bond distances ranging from 3.12–3.42 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.42 Å. There are six inequivalent H1+ sites. In the first 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 second 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 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 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to 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 1.48–1.51 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 trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two 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 trigonal non-coplanar geometry to one Cs1+, one Cu2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Cs1+, one Cu2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAg(NO3)2 by Materials Project

CsAg(NO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.43 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–3.02 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the second N5+ site, 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Ag1+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Ag1+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Ag1+, and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRe(Cl2O)2 by Materials Project

CsRe(OCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one O2- and ten Cl1- atoms. The Cs–O bond length is 3.60 Å. There are a spread of Cs–Cl bond distances ranging from 3.58–4.07 Å. Re7+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.32–2.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pu(Cl2O)2 by Materials Project

Cs2Pu(OCl2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one O2- and eight equivalent Cl1- atoms. The Cs–O bond length is 3.74 Å. There are a spread of Cs–Cl bond distances ranging from 3.63–3.75 Å. Pu6+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Pu–O bond lengths are 1.78 Å. All Pu–Cl bond lengths are 2.67 Å. O2- is bonded in a single-bond geometry to one Cs1+ and one Pu6+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pu6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MnH12(SO7)2 by Materials Project

Cs2MnH12(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 one H1+ and six O2- atoms. The Cs–H bond length is 3.16 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.36 Å. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.19–2.26 Å. There are six inequivalent H1+ sites. In the first 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 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate 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 Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 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 Mn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗