Search NASA⌕ Search

SEARCH · Search NASA

Results for “Bond Sodium”

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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Novel Q-Carbon Anodes for Sodium-Ion Batteries

The lack of a standard anode for sodium-ion batteries (SIBs) has greatly hindered their applications. Herein, we show that a novel phase of carbon, namely Q-carbon, is an effective anode material for sodium-ion batteries. The Q-carbon, which is a metastable phase of carbon consisting of about 80% sp 3 - and 20% sp 2 -bonded carbon, is synthesized by nonequilibrium pulsed laser annealing and arc-discharge methods. Two types of Q-carbons, Q1 and Q2, were evaluated as anode material for SIBs. Q1 had a slow quench and was used as the control, whereas Q2 was Q-carbon with a rapid quenching. Q1 exhibits a high initial columbic efficiency of 81% and a low-capacity retention of less than 60%, whereas Q2 has a low initial columbic efficiency of 58% and a high-capacity retention of 81%. Q2 exhibits a stable capacity of 168 mAh·g −1 at a cycling rate of C/3 (124 mA·g −1 ), which is comparable to other hard carbon anodes reported in the literature. This unique synthesis method opens a pathway for the further tuning of Q-carbon with higher trapping/charging of Na + ions in improved SIBs.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on LiCu2P by Materials Project

LiCu2P is Sodium arsenide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are one shorter (2.57 Å) and three longer (2.61 Å) Li–P bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent P3- atoms. There are one shorter (2.35 Å) and three longer (2.70 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.33 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Li1+ and seven Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Si51 by Materials Project

(Na)3Na4Si51 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of twelve sodium molecules and one Na4Si51 framework. In the Na4Si51 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.39 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.20–3.40 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.20–3.39 Å. There are twenty-seven inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.39 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the fifth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 Å. In the sixth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the seventh Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the eighth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.41 Å. In the ninth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.38 Å. In the tenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. Both Si–Si bond lengths are 2.37 Å. In the eleventh Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. All Si–Si bond lengths are 2.37 Å. In the thirteenth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifteenth Si site, Si is bonded in a tetrahedral geometry to four Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the eighteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the nineteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.38 Å. In the twentieth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.37 Å. In the twenty-first Si site, Si is bonded in a 7-coordinate geometry to three Na and four Si atoms. In the twenty-second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-fourth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.39 Å. In the twenty-fifth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-sixth Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. The Si–Si bond length is 2.39 Å. In the twenty-seventh Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrThF6 by Materials Project

SrThF6 is Sodium arsenide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.42–2.87 Å. Th4+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Th–F bond distances ranging from 2.21–2.68 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Sr2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Sr2+ and three equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one Th4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSi34 by Materials Project

Na(Si)34 is beta beryllia-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four sodium molecules and one Si framework. In the Si framework, there are six inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.35 Å. In the third Si site, Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 tetrahedra. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.40 Å. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4SrCaSi2 by Materials Project

(Na)2Na2SrCaSi2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional and consists of two sodium molecules and one Na2SrCaSi2 framework. In the Na2SrCaSi2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent Si4- atoms to form NaSi4 tetrahedra that share corners with four equivalent CaSi4 tetrahedra, corners with twelve NaSi4 tetrahedra, edges with two equivalent CaSi4 tetrahedra, and edges with four equivalent SrSi4 tetrahedra. All Na–Si bond lengths are 3.27 Å. In the second Na1+ site, Na1+ is bonded to four equivalent Si4- atoms to form NaSi4 tetrahedra that share corners with four equivalent SrSi4 tetrahedra, corners with twelve NaSi4 tetrahedra, edges with two equivalent SrSi4 tetrahedra, and edges with four equivalent CaSi4 tetrahedra. All Na–Si bond lengths are 3.20 Å. Sr2+ is bonded to four equivalent Si4- atoms to form SrSi4 tetrahedra that share corners with four equivalent NaSi4 tetrahedra, corners with four equivalent SrSi4 tetrahedra, corners with eight equivalent CaSi4 tetrahedra, and edges with six NaSi4 tetrahedra. All Sr–Si bond lengths are 3.27 Å. Ca2+ is bonded to four equivalent Si4- atoms to form CaSi4 tetrahedra that share corners with four equivalent NaSi4 tetrahedra, corners with four equivalent CaSi4 tetrahedra, corners with eight equivalent SrSi4 tetrahedra, and edges with six NaSi4 tetrahedra. All Ca–Si bond lengths are 3.20 Å. Si4- is bonded in a body-centered cubic geometry to four Na1+, two equivalent Sr2+, and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Si51 by Materials Project

(Na)3Na2Si51 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of twelve sodium molecules and one Na2Si51 framework. In the Na2Si51 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.38 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.38 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.39 Å. There are thirty inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and three longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. All Si–Si bond lengths are 2.38 Å. In the eighth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.36 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. In the eleventh Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. In the twelfth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are two shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the fourteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the eighteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the nineteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.36 Å. In the twentieth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the twenty-first Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. Both Si–Si bond lengths are 2.36 Å. In the twenty-second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.36 Å. In the twenty-third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.36 Å. In the twenty-fourth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-fifth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-sixth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-seventh Si site, Si is bonded in a tetrahedral geometry to four Si atoms. The Si–Si bond length is 2.40 Å. In the twenty-eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.41 Å. In the twenty-ninth Si site, Si is bonded in a tetrahedral geometry to four Si atoms. In the thirtieth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Probing Alkylpolyglycoside Hydrogen Bonding and Its Destabilization by Sulfonate Hydrotropes with X‑ray and Vibrational Spectroscopy

It has been proposed that intersurfactant H-bonding networks can produce highly stable foams, specifically those generated from solutions containing alkylpolyglycoside surfactants. In this work, we aim to characterize the presence and destabilization of these networks by introducing a hydrotrope (sodium p-toluene sulfate) at various concentrations into an alkylpolyglycoside (Glucopon 225 DK) surfactant containing solution. Solution surface properties are probed by using aerosol velocity map imaging X-ray photoelectron spectroscopy (A-VMI-XPS) and tensiometer measurements. Bulk properties below the surface are probed using Fourier transform infrared spectroscopy (FTIR) and C-edge near-edge X-ray fine structure spectroscopy (NEXAFS). The surface measurements provide the framework to describe the destabilization of the solution H-bonding network, while the bulk solution measurements provide hints about the disruption of the hydrogen bonding network upon hydrotrope addition. The collected data support the hypothesis that the destabilization of the intersurfactant H-bonding network frees surfactant molecules from the bulk, increasing surfactant population at the air/water interface. This was quantified through an increase in peak area and width in XPS measurements as well as a decrease in surfactant critical micelle concentration. Three regimes with increasing amounts of hydrotrope addition are suggested, described as (1) a hydrotrope affecting only surfactant surface properties, (2) a hydrotrope affecting surfactant surface and bulk properties, and (3) hydrotrope-dominated surface and bulk properties. Future studies will characterize foam stability across the hydrotrope concentration regimes to better define correlations between intersurfactant H-bonding networks and foam stability.

Molecules↗
DOE OSTI2020

Materials Data on Na6Ga5Si7H15O32 by Materials Project

NaOHNa5Ga5Si7H14O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one sodium hydroxide molecule and one Na5Ga5Si7H14O31 framework. In the Na5Ga5Si7H14O31 framework, there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.35 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.52 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.21 Å) and one longer (2.64 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.10–2.56 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.95 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 trigonal pyramids that share corners with three SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.74–2.16 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.78–2.00 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.79–1.93 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. 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 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two GaO4 tetrahedra, and a cornercorner with one GaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two GaO4 tetrahedra, and a cornercorner with one GaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two GaO4 tetrahedra, and a cornercorner with one GaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are fourteen 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ga3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded to three Na1+ and one H1+ atom to form distorted edge-sharing ONa3H tetrahedra. In the thirteenth O2- site, O2- is bonded to three Na1+ and one H1+ atom to form distorted edge-sharing ONa3H tetrahedra. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+, one Si4+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+, one Si4+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and three H1+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ga3+, one Si4+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, one Si4+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ga3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ga3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one Si4+, and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ga3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one Si4+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+, one Si4+, and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Zn3B9P6H3O38 by Materials Project

Na2O2(Na5Zn3B9P6H3O37)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of two sodium hydroxide molecules and one Na5Zn3B9P6H3O37 framework. In the Na5Zn3B9P6H3O37 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.60 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.35 Å) and three longer (2.83 Å) Na–O bond lengths. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two BO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.34 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Zn and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Zn and two B atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the eleventh O site, O is bonded in a distorted water-like geometry to two Na, one B, and one H atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Zn, and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unblocking Oxygen Charge Compensation for Stabilized High‐Voltage Structure in P2‐Type Sodium‐Ion Cathode

Abstract Layered transition‐metal (TM) oxides are ideal hosts for Li + charge carriers largely due to the occurrence of oxygen charge compensation that stabilizes the layered structure at high voltage. Hence, enabling charge compensation in sodium layered oxides is a fascinating task for extending the cycle life of sodium‐ion batteries. Herein a Ti/Mg co‐doping strategy for a model P2‐Na 2/3 Ni 1/3 Mn 2/3 O 2 cathode material is put forward to activate charge compensation through highly hybridized O 2 p TM 3 d covalent bonds. In this way, the interlayer OO electrostatic repulsion is weakened upon deeply charging, which strongly affects the systematic total energy that transforms the striking P2–O2 interlayer contraction into a moderate solid‐solution‐type evolution. Accordingly, the cycling stability of the codoped cathode material is improved superiorly over the pristine sample. This study starts a perspective way of optimizing the sodium layered cathodes by rational structural design coupling electrochemical reactions, which can be extended to widespread battery researches.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on NaSi68 by Materials Project

Na(Si)68 is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three sodium molecules and one Si framework. In the Si framework, there are twenty-three inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.38 Å. In the eleventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.35 Å. In the thirteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.35 Å. In the fifteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.35 Å. In the sixteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the seventeenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the eighteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the nineteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the twentieth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the twenty-first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the twenty-second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the twenty-third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Unraveling disadhesion mechanism of epoxy/CSH interface under aggressive conditions

Almost all FRP-reinforced concrete exposed to the marine environment are susceptible to durability deficiencies due to failure of the FRP/epoxy/concrete interface, especially the vulnerable epoxy/concrete interface, which is frequently attacked by water and ions. Herein, molecular dynamics simulations of epoxy/CSH interface under different environmental exposures are utilized to specifically elucidate the degradation principles of water and ions on the bonding properties and mechanical responses of the epoxy/concrete interface. The environmental sequences associated with the interfacial bonding degradation are arranged as Na{sub 2}SO{sub 4} + NaCl>NaCl>Na{sub 2}SO{sub 4} > Water>Dry. Remarkably, water molecules weaken the interaction between the epoxy and CSH by robbing interfacial H- and Ca-O bonds, thereby reducing the energy barrier to interfacial peel and shear failure. The weakening effects are exacerbated by the presence of aggressive ions, as Na{sup +} ions attracted to the CSH surface accumulate more water molecules in the interfacial region by forming hydrated ions clusters, which ultimately accelerates the epoxy/CSH interfacial degradation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaV13O18 by Materials Project

NaV13O18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three sodium molecules and one V13O18 framework. In the V13O18 framework, there are three inequivalent V+2.69+ sites. In the first V+2.69+ site, V+2.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of V–O bond distances ranging from 2.05–2.24 Å. In the second V+2.69+ site, V+2.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of V–O bond distances ranging from 2.00–2.18 Å. In the third V+2.69+ site, V+2.69+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All V–O bond lengths are 2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.69+ atoms. In the second O2- site, O2- is bonded to five V+2.69+ atoms to form a mixture of edge and corner-sharing OV5 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+2.69+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Al11Si13(AgO16)3 by Materials Project

NaNa7Al11Si13(AgO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one sodium molecule and one Na7Al11Si13(AgO16)3 framework. In the Na7Al11Si13(AgO16)3 framework, there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the second Na site, Na is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.35 Å. In the third Na site, Na is bonded in a distorted L-shaped geometry to two O atoms. There are one shorter (2.17 Å) and one longer (2.18 Å) Na–O bond lengths. In the fourth Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.44 Å. In the fifth Na site, Na is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.18–2.87 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.82 Å. In the seventh Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.78 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to one Ag and four O atoms. The Ag–Ag bond length is 2.81 Å. There are a spread of Ag–O bond distances ranging from 2.32–2.69 Å. In the second Ag site, Ag is bonded in a distorted trigonal planar geometry to one Ag and three O atoms. The Ag–Ag bond length is 2.76 Å. There are a spread of Ag–O bond distances ranging from 2.32–2.47 Å. In the third Ag site, Ag is bonded in a water-like geometry to two Ag atoms. There are eleven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.83 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.76 Å. In the seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.79 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.83 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.83 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-first O site, O is bonded in a linear geometry to one Al and one Si atom. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Al atoms. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Al atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Al atoms. In the thirty-seventh O site, O is bonded in a 5-coordinate geometry to three Na and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted see-saw-like geometry to two Na and two Al atoms. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the fortieth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the forty-first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-third O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-eighth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ga4Si19 by Materials Project

NaNa7(Ga4Si19)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one sodium molecule and one Na7(Ga4Si19)2 framework. In the Na7(Ga4Si19)2 framework, there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seventeen Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.29–3.43 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.50–3.54 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.49–3.52 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.51–3.53 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.51–3.53 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.50–3.52 Å. In the seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eighteen Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.30–3.42 Å. There are eight inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share a cornercorner with one GaSi4 tetrahedra and corners with three SiNa3Si4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.43–2.47 Å. In the second Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with two SiNa2Si4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.47 Å) Ga–Si bond lengths. In the third Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with two SiNa3Si4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.44–2.48 Å. In the fourth Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with five SiNa3Si4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.44–2.47 Å. In the fifth Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with three SiNa2Si4 tetrahedra and corners with four GaSi4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.46 Å) Ga–Si bond lengths. In the sixth Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two SiNa3Si4 tetrahedra and corners with three GaSi4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.44–2.47 Å. In the seventh Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with three SiNa3Si4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.44–2.46 Å. In the eighth Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with five SiNa2Si4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ga–Si bond lengths. There are thirty-eight inequivalent Si+0.63- sites. In the first Si+0.63- site, Si+0.63- is bonded in a tetrahedral geometry to one Ga2+ and three Si+0.63- atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si+0.63- site, Si+0.63- is bonded in a tetrahedral geometry to two Ga2+ and two Si+0.63- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+0.63- site, Si+0.63- is bonded in a tetrahedral geometry to two Ga2+ and two Si+0.63- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fourth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.39 Å. In the fifth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, two Ga2+, and two Si+0.63- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Si–Si bond lengths. In the sixth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 Å. In the seventh Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.40 Å. In the eighth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Si–Si bond lengths. In the ninth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the tenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths. In the eleventh Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are two shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the twelfth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Si–Si bond lengths. In the thirteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. All Si–Si bond lengths are 2.39 Å. In the fourteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.40 Å. In the fifteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, two Ga2+, and two Si+0.63- atoms. There are one shorter (2.33 Å) and one longer (2.36 Å) Si–Si bond lengths. In the sixteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the seventeenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. Both Si–Si bond lengths are 2.38 Å. In the eighteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are two shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the nineteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the twentieth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, two Ga2+, and two Si+0.63- atoms. In the twenty-first Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with two GaSi4 tetrahedra, corners with five SiNa2Si4 tetrahedra, and an edgeedge with one SiNa3Si4 tetrahedra. The Si–Si bond length is 2.43 Å. In the twenty-second Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. In the twenty-third Si+0.63- site, Si+0.63- is bonded to two Na1+ and four Si+0.63- atoms to form distorted SiNa2Si4 tetrahedra that share corners with four GaSi4 tetrahedra and corners with four SiNa3Si4 tetrahedra. The Si–Si bond length is 2.43 Å. In the twenty-fourth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to two Na1+, one Ga2+, and three Si+0.63- atoms. In the twenty-fifth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to two Na1+, two Ga2+, and two Si+0.63- atoms. In the twenty-sixth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. The Si–Si bond length is 2.43 Å. In the twenty-seventh Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with five GaSi4 tetrahedra, corners with six SiNa2Si4 tetrahedra, and an edgeedge with one SiNa3Si4 tetrahedra. In the twenty-eighth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, two Ga2+, and two Si+0.63- atoms. In the twenty-ninth Si+0.63- site, Si+0.63- is bonded to two Na1+ and four Si+0.63- atoms to form distorted SiNa2Si4 tetrahedra that share corners with three SiNa2Si4 tetrahedra, corners with four GaSi4 tetrahedra, and edges with two SiNa3Si4 tetrahedra. The Si–Si bond length is 2.44 Å. In the thirtieth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to two Na1+, one Ga2+, and three Si+0.63- atoms. In the thirty-first Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to two Na1+, two Ga2+, and two Si+0.63- atoms. In the thirty-second Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with three GaSi4 tetrahedra, corners with five SiNa3Si4 tetrahedra, and an edgeedge with one SiNa2Si4 tetrahedra. The Si–Si bond length is 2.43 Å. In the thirty-third Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. In the thirty-fourth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, two Ga2+, and two Si+0.63- atoms. In the thirty-fifth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. The Si–Si bond length is 2.42 Å. In the thirty-sixth Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with four GaSi4 tetrahedra, corners with five SiNa3Si4 tetrahedra, an edgeedge with one SiNa2Si4 tetrahedra, and a faceface with one SiNa3Si4 tetrahedra. In the thirty-seventh Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. The Si–Si bond length is 2.42 Å. In the thirty-eighth Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with three GaSi4 tetrahedra, corners with six SiNa3Si4 tetrahedra, and a faceface with one SiNa3Si4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effects of sodium and calcium chloride ionic stresses on model yeast membranes revealed by molecular dynamics simulation

As efforts to move a renewable economy grow, it will be necessary to make use of microbial conversion strategies for the production of novel materials or the upgrading of waste to high-value products. One critical technical challenge currently limiting waste upgrading remains the difficulty in obtaining single-pot conversion techniques where physical, chemical, and biological conversion are performed in a single step. To overcome this challenge, a detailed understanding of how different stresses impact microbial membrane stability will be necessary. In this work, using all-atom molecular dynamics simulations, we examine the impacts of moderate concentrations of NaCl and CaCl 2 on a model yeast plasma membrane. Weak, though statistically significant, changes in membrane morphology and dynamics functions are observed that are consistent with swelling and stiffening. Additionally, an examination of the ion-lipid contacts and the behavior of water at the water-membrane interface suggests that the impacts of these common salts may, in part, be mediated through changes to water-membrane hydrogen-bonding and hydration water dynamics.

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

Experimental Assessment of Mammalian Lipidome Complexity Using Multimodal 21 T FTICR Mass Spectrometry Imaging

Herein, we assess the complementarity and complexity of data that can be detected within mammalian lipidome mass spectrometry imaging (MSI) via matrix-assisted laser desorption ionization (MALDI) and nanospray desorption electrospray ionization (nano-DESI). We do so by employing 21 T Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) with absorption mode FT processing in both cases, allowing unmatched mass resolving power per unit time (≥613k at m/z 760, 1.536 s transients). While our results demonstrated that molecular coverage and dynamic range capabilities were greater in MALDI analysis, nano-DESI provided superior mass error, and all annotations for both modes had sub-ppm error. Taken together, these experiments highlight the coverage of 1676 lipids and serve as a functional guide for expected lipidome complexity within nano-DESI-MSI and MALDI-MSI. To further assess the lipidome complexity, mass splits (i.e., the difference in mass between neighboring peaks) within single pixels were collated across all pixels from each respective MSI experiment. The spatial localization of these mass splits was powerful in informing whether the observed mass splits were biological or artificial (e.g., matrix related). Mass splits down to 2.4 mDa were observed (i.e., sodium adduct ambiguity) in each experiment, and both modalities highlighted comparable degrees of lipidome complexity. Further, we highlight the persistence of certain mass splits (e.g., 8.9 mDa; double bond ambiguity) independent of ionization biases. Here, we also evaluate the need for ultrahigh mass resolving power for mass splits ≤4.6 mDa (potassium adduct ambiguity) at m/z > 1000, which may only be resolved by advanced FTICR-MS instrumentation.

21T-FTICR-MS↗