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At least 685 records · Page 38
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DOE OSTI2020

Materials Data on Cs4Li2(Si2O5)3 by Materials Project

Cs4Li2(Si2O5)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.61 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 3.12–3.67 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 3.19–3.75 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are two shorter (3.12 Å) and two longer (3.20 Å) Cs–O bond lengths. In the fifth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.42 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.66 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.06 Å) and two longer (3.23 Å) Cs–O bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.88 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.88 Å) Li–O bond length. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cs1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+, one Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Cs1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Li1+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Cs1+, one Li1+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Li1+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two Cs1+ and two equivalent Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Li1+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Li1+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two equivalent Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+ and two equivalent Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsVZn(PO3)6 by Materials Project

CsVZn(PO3)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.52 Å. V3+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–1.95 Å. Zn2+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.65 Å) Zn–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.25 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one V3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MnV2(BrO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MnV2(ClO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMoN2 by Materials Project

CsMoN2 crystallizes in the orthorhombic Pbca 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 two equivalent Cs1+ and ten N3- atoms. Both Cs–Cs bond lengths are 3.80 Å. There are a spread of Cs–N bond distances ranging from 3.49–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Cs1+ and twelve N3- atoms. Both Cs–Cs bond lengths are 3.79 Å. There are a spread of Cs–N bond distances ranging from 3.46–3.82 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. All Mo–N bond lengths are 1.90 Å. In the second Mo5+ site, Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. All Mo–N bond lengths are 1.90 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Mo5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Mo5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Mo5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two equivalent Mo5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Re6Se8(Cl3O)2 by Materials Project

Cs3Re6Se8(OCl3)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 11-coordinate geometry to five Se2-, one O2-, and five Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.03 Å. The Cs–O bond length is 3.18 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–4.04 Å. In the second Cs1+ site, Cs1+ is bonded to six Se2-, two equivalent O2-, and four Cl1- atoms to form distorted CsSe6Cl4O2 cuboctahedra that share corners with eight ReSe4Cl square pyramids, edges with four ReSe4Cl square pyramids, and faces with two equivalent ReSe4Cl square pyramids. There are a spread of Cs–Se bond distances ranging from 3.98–4.10 Å. Both Cs–O bond lengths are 3.59 Å. There are two shorter (3.46 Å) and two longer (3.62 Å) Cs–Cl bond lengths. There are three inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share corners with two equivalent CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are two shorter (2.51 Å) and two longer (2.54 Å) Re–Se bond lengths. The Re–Cl bond length is 2.45 Å. In the second Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share a cornercorner with one CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.58 Å. The Re–Cl bond length is 2.42 Å. In the third Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share a cornercorner with one CsSe6Cl4O2 cuboctahedra, edges with four ReSe4Cl square pyramids, and a faceface with one CsSe6Cl4O2 cuboctahedra. There are a spread of Re–Se bond distances ranging from 2.55–2.57 Å. The Re–Cl bond length is 2.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, three Re+3.83+, and one O2- atom. The Se–O bond length is 3.72 Å. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and three Re+3.83+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. O2- is bonded in a 1-coordinate geometry to two Cs1+, one Se2-, and three Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.12–3.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.83+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Re+3.83+, and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMnH4Cl3O2 by Materials Project

CsMnH4O2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.57–3.77 Å. Mn2+ is bonded to two equivalent O2- and four Cl1- atoms to form corner-sharing MnCl4O2 octahedra. The corner-sharing octahedral tilt angles are 54°. Both Mn–O bond lengths are 2.23 Å. There are two shorter (2.55 Å) and two longer (2.58 Å) Mn–Cl bond lengths. There are two 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. O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTaCo(OF2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNpMoO6 by Materials Project

CsNpMoO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.65 Å. Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with two equivalent NpO7 pentagonal bipyramids, corners with two equivalent MoO5 trigonal bipyramids, an edgeedge with one NpO7 pentagonal bipyramid, and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of Np–O bond distances ranging from 1.82–2.43 Å. Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent NpO7 pentagonal bipyramids, edges with two equivalent NpO7 pentagonal bipyramids, and an edgeedge with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.75–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Np5+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Np5+, and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Np5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Np5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Np5+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsVH12(C2O7)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Characterization of Tank 11H samples from tank closure cesium removal (TCCR) Batch 3 - intermediate and final samples

Savannah River Remediation (SRR) is currently operating the Tank Closure Cesium Removal (TCCR) process to remove 137 Cs from tank waste supernate using an ion exchange process. The TCCR unit processes dissolved salt from Tank 10H through a series of ion exchange columns containing crystalline silicotitanate (CST) and the effluent is then discharged to Tank 11H. Four interim samples pulled from Tank 11H during and just after the completion of processing of Batch 3 through the TCCR process have been analyzed for 137 Cs activity and density. The 137 Cs activity was found to decrease with each subsequent sample, which is consistent with the addition of decontaminated solution to Tank 11H. When compared to the expected composition from mixing the Tank 10H Batch 3 feed with the material already present in Tank 11H, the bulk chemical composition was as expected. A corrosion control sample collected from Tank 11H in June 2020 showed changes in the chemical composition and 137 Cs activity when compared to the composition measured at the end of Batch 2 processing. As there were no additions made to the tank during this period, these changes were attributed to leaching of the solids present in Tank 11H. Revision 1 of this report contains additional analyses of the fourth interim sample including inductively coupled plasma – mass spectrometry (ICP-MS) results and activities of other radionuclides. These results are consistent with the previously reported results, showing leaching from the Tank 11H heel. Notably, the 90 Sr activity was about 2.7x higher than calculated from a mixture of the original Tank 11H supernate and the Tank 10H supernate as treated by TCCR, suggesting additional leaching of Sr from the Tank 11H heel solids. In addition, Revision 1 includes analysis results for the Batch 3 Post-Production surface and variable depth samples collected in October of 2020. The Post-Production surface sample was similar in composition to the fourth interim surface sample, except for the increased Cs-137 and oxalate concentrations that were presumably associated with leaching of the Tank 11H heel solids.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2005

Mission leverage education: NSU/NASA innovative undergraduate model

The BEST Lab (Center for Excellence in Science Education), the Center for Materials Research (CMR), and the Chemistry, Mathematics, Physics, and Computer Science (CS) Departments at Norfolk State University (NSU) joined forces to implement MiLEN(2) IUM - an innovative approach tu integrate current and emerging research into the undergraduate curricula and train students on NASA-related fields. An Earth Observing System (EOS) mission was simulated where students are educated and trained in many aspects of Remote Sensing: detector physics and spectroscopy; signal processing; data conditioning, analysis, visualization; and atmospheric science. This model and its continued impact is expected to significantly enhance the quality of the Mathematics, Science, Engineering and Technology (MSET or SMET) educational experience and to inspire students from historically underrepresented groups to pursue careers in NASA-related fields. MiLEN(2) IUM will be applicable to other higher education institutions that are willing to make the commitment to this endeavor in terms of faculty interest and space.

Chaudhury, S. Raj↗
NASA NTRS2012

The Amino Acid Composition of the Sutter's Mill Carbonaceous Chondrite

In contrast to the Murchison meteorite which had a complex distribution of amino acids with a total C2 to Cs amino acid abundance of approx.14,000 parts-per-billion (ppb) [2], the Sutters Mill meteorite was found to be highly depleted in amino acids. Much lower abundances (approx.30 to 180 ppb) of glycine, beta-alanine, L-alanine and L-serine were detected in SM2 above procedural blank levels indicating that this meteorite sample experienced only minimal terrestrial amino acid contamination after its fall to Earth. Carbon isotope measurements will be necessary to establish the origin of glycine and beta-alanine in SM2. Other non-protein amino acids that are rare on Earth, yet commonly found in other CM meteorites such as aaminoisobutyric acid (alpha-AIB) and isovaline, were not identified in SM2. However, traces of beta-AIB (approx.1 ppb) were detected in SM2 and could be" extraterrestrial in origin. The low abundances of amino acids in the Sutter's Mill meteorite is consistent with mineralogical evidence that at least some parts of the Sutter's Mill meteorite parent body experienced extensive aqueous and/or thermal alteration.

Glavin, D. P.↗
DOE OSTI2020

Materials Data on Cs3VH8(Cl3O2)2 by Materials Project

Cs3VH8(O2Cl3)2 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.48 Å) and four longer (3.56 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.81 Å. V3+ is bonded in an octahedral geometry to four equivalent O2- and two equivalent Cl1- atoms. All V–O bond lengths are 2.03 Å. Both V–Cl bond lengths are 2.41 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.04 Å. O2- is bonded in a distorted trigonal planar geometry to one V3+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two H1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCrH18Br2N6(ClO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
NASA NTRS1973

Electrostatic propulsion beam divergence effects on spacecraft surfaces, volume 2

The third phase of a program to develop understanding of and tolerance-level criteria for the deleterious effects of electrostatic rocket exhaust (Cs, Cs(+), Hg, Hg(+)) and materials of rocket construction impinging on typical classes of spacecraft (S/C) surfaces was completed. Models of ion engine effluents and models describing the degradation of S/C surfaces by these effluents are presented. Experimental data from previous phases are summarized and Phase 2 data and analysis are presented in detail. The spacecraft design implications of ion engine contaminants are discussed.

Hall, D. F.↗
DOE OSTI2020

Thermodynamics and kinetics of solution combustion synthesis: Ni(NO 3 ) 2 + fuels systems

Solution combustion synthesis (SCS) utilizes exothermic self-propagating reactions to prepare nanoscale materials that can be used widely in energy, electronics, and biomedical technologies and other applications. SCS is a specific variety of a more general combustion synthesis (CS) method. Investigations of the thermodynamics, kinetics, and the mechanisms of SCS reactions, are not as well studied as the other CS processes. This work reports on a systematic study of the thermodynamics and kinetics of SCS reactions involving Ni(NO 3 ) 2 , an oxidizer, and either glycine (C 2 H 5 NO 2 ) or hexamethylenetetramine (HMT, C 6 H 12 N 4 ) as fuels. A thermodynamic modeling approach, based on the Gibbs free energy minimization principle, is applied to the simultaneous calculations of the adiabatic temperatures and compositions of the equilibrium products. Our calculations reveal the influence of fuel-to-oxidizer ratio, amount of water, and the oxygen in air on the combustion temperature under adiabatic conditions and the composition of the resulting products. We have, in turn, measured the combustion temperature and phase composition of products and compared them with the calculations. Variations of drying times for the solutions yield precursor gels with varying water contents. This approach enables the manipulation of combustion parameters and confirms the use of calculated activation energies for reactions using the Merzhanov-Khaikin method. Here, the results show that SCS reactions in fuel-lean solutions producing NiO have higher activation energy in contrast to reactions with fuel-rich solutions that form Ni. Reduction of activation energies due to the increase in the fuel-to-oxidizer ratio could be related to the observed change of the rate-limiting stages of the endothermic decomposition of the individual reactants to the exothermic decomposition of coordinate compounds formed between the reactants.

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

Materials Data on CsKMg30O31 by Materials Project

CsKMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.63 Å) Cs–O bond lengths. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with four MgO6 octahedra and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of K–O bond distances ranging from 2.27–2.40 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 1.97–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 1.98–2.30 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 1.89–2.29 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–O bond distances ranging from 1.93–2.16 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.03–2.23 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, edges with eight MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.12–2.20 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.24 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mg–O bond distances ranging from 2.05–2.26 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.20 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.28 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mg–O bond distances ranging from 1.90–2.19 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.28 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with four OKMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with eight OCsMg5 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 6–88°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with eleven OKMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to one Cs1+, one K1+, and four Mg2+ atoms to form OCsKMg4 octahedra that share corners with six OMg6 octahedra, a cornercorner with one OMg5 square pyramid, and edges with ten OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OKMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–20°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the fifteenth O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra, a cornercorner with one OMg5 square pyramid, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 6–49°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCsMg5 octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–12°.

36 MATERIALS SCIENCE↗