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At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Ion Pairing, Clustering and Transport in a LiFSI-TMP Electrolyte as Functions of Salt Concentration using Molecular Dynamics Simulations

Battery capacity is highly related to ion-pairing mechanisms in electrolytes, since a cluster formation can lead to dead Li formation, reducing the number of charge carriers and leading to capacity fading. We use molecular dynamics simulations to model an electrolyte comprising trimethyl phosphate (TMP) solvent and a lithium bis(fluorosulfonyl)imide (LiFSI) salt, exploring effects of salt concentration on solvation and ion-transport. We simulate the LiFSI-TMP electrolyte for salt concentrations of 0.7, 1.43 and 3.82 molar. A statistical analysis was performed to study ion-pairing, clustering, diffusivity, conductivity, and coordination of Li-ions, providing insights into relations between molecular structures and transport properties. Molecular structure of ionic components changes as concentration increases, from a predominant solvent separated ion pair (SSIP) and contact ion pair (CIP) to aggregate salt (AGG) and ionic cluster formation. Given the formation of the ionic cluster, the diffusion mechanism followed by Li-ions changes from a hopping/exchange to a vehicular mechanism as concentration increases; this is reflected in a decrease of ionic conductivities. Ionicity was also calculated to reveal how the ionic motion changes from an uncorrelated to a correlated one as the salt concentration increases. Furthermore, we also compared our results with experimental calculations performed for similar electrolyte systems

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Ge2S3I2 by Materials Project

Ge2S3I2 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two Ge2S3I2 clusters. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three S2- and one I1- atom to form corner-sharing GeS3I tetrahedra. There are one shorter (2.24 Å) and two longer (2.25 Å) Ge–S bond lengths. The Ge–I bond length is 2.53 Å. In the second Ge4+ site, Ge4+ is bonded to three equivalent S2- and one I1- atom to form corner-sharing GeS3I tetrahedra. All Ge–S bond lengths are 2.25 Å. The Ge–I bond length is 2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ge4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReNF6 by Materials Project

ReNF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReNF6 clusters. Re3+ is bonded in a distorted octahedral geometry to one N3+ and five F1- atoms. The Re–N bond length is 1.74 Å. There is four shorter (1.88 Å) and one longer (1.91 Å) Re–F bond length. N3+ is bonded in a distorted linear geometry to one Re3+ and one F1- atom. The N–F bond length is 1.29 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one N3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UC4O7 by Materials Project

UC4O7 is Magnesium structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four UC4O7 clusters. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.83–2.59 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoC8N4Cl7 by Materials Project

MoC4(NCl3)2C4N2Cl crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two C4N2Cl clusters and two MoC4(NCl3)2 clusters. In each C4N2Cl cluster, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.23 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.29 Å. The C–Cl bond length is 1.98 Å. N3- is bonded in a linear geometry to two C2+ atoms. Cl1- is bonded in a linear geometry to two equivalent C2+ atoms. In each MoC4(NCl3)2 cluster, Mo3+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.26–2.80 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the second C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.33 Å. The C–Cl bond length is 1.75 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo3+ and one C2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PHPb2F10 by Materials Project

Pb2F2(HF2)(PF6) crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PF6 cluster and one Pb2HF4 sheet oriented in the (0, 0, 1) direction. In the PF6 cluster, P5+ is bonded in an octahedral geometry to six F1- atoms. All P–F bond lengths are 1.64 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the Pb2HF4 sheet, Pb2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Pb–F bond distances ranging from 2.35–2.63 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Pb2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BNCl by Materials Project

BNCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BNCl clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N2- and one Cl1- atom. Both B–N bond lengths are 1.43 Å. The B–Cl bond length is 1.75 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two N2- and one Cl1- atom. There is one shorter (1.42 Å) and one longer (1.44 Å) B–N bond length. The B–Cl bond length is 1.75 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second N2- site, N2- is bonded in a bent 120 degrees geometry to two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S5N6 by Materials Project

N6S5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four N6S5 clusters. there are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the second N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the third N+1.67+ site, N+1.67+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.73 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.67+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.67+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbSeCl9 by Materials Project

SbSeCl9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four SbSeCl9 clusters. In two of the SbSeCl9 clusters, Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share a faceface with one SeCl6 octahedra. There are a spread of Sb–Cl bond distances ranging from 2.36–2.48 Å. Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share a faceface with one SbCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.19–2.87 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In two of the SbSeCl9 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.37–2.48 Å. Se4+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.19–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3SNO3 by Materials Project

NH3SO3 is alpha Np structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight NH3SO3 clusters. N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All N–H bond lengths are 1.04 Å. The N–S bond length is 1.82 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded in a distorted tetrahedral geometry to one N5+ and three O2- atoms. All S–O bond lengths are 1.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiClO7 by Materials Project

LiO3ClO4 is Bismuth triodide-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four ClO4 clusters and two LiO3 ribbons oriented in the (0, 0, 1) direction. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each LiO3 ribbon, Li is bonded to six O atoms to form distorted face-sharing LiO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent Li atoms. In the second O site, O is bonded in an L-shaped geometry to two equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH3NF3 by Materials Project

BNH3F3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight BNH3F3 clusters. B3+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The B–N bond length is 1.59 Å. All B–F bond lengths are 1.41 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PNF2 by Materials Project

PNF2 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PNF2 clusters. P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.58 Å. There is one shorter (1.55 Å) and one longer (1.56 Å) P–F bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. The F–P bond length is 1.56 Å. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. The F–P bond length is 1.56 Å. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPBrO8 by Materials Project

CaPO4BrO4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four BrO4 clusters and two CaPO4 sheets oriented in the (1, 0, 0) direction. In each BrO4 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one Br atom. The O–Br bond length is 2.49 Å. Br is bonded in a linear geometry to two equivalent O atoms. In each CaPO4 sheet, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.51 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Ca and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2PbCl2O7 by Materials Project

PbH2O7Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four PbH2O7Cl2 clusters. Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.42 Å) and two longer (2.64 Å) Pb–O bond lengths. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a distorted water-like geometry to one Pb and two equivalent H atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pb and one Cl atom. The O–Cl bond length is 1.53 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeN2Cl5O by Materials Project

FeN2OCl5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeN2OCl5 clusters. Fe3+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Fe–O bond length is 1.85 Å. There are a spread of Fe–Cl bond distances ranging from 2.23–2.39 Å. N2+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.48 Å. O2- is bonded in a distorted single-bond geometry to one Fe3+ and three Cl1- atoms. There are two shorter (2.31 Å) and one longer (2.56 Å) O–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent N2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Fe3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdI3N2 by Materials Project

CdI2IN2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of four IN2 clusters and two CdI2 ribbons oriented in the (0, 1, 0) direction. In each IN2 cluster, N+0.50+ is bonded in a single-bond geometry to one I1- atom. The N–I bond length is 1.90 Å. I1- is bonded in a water-like geometry to two equivalent N+0.50+ atoms. In each CdI2 ribbon, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are one shorter (2.72 Å) and two longer (2.74 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three I1- atoms. There are one shorter (2.76 Å) and two longer (3.16 Å) Cd–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Cd2+ atom. In the third I1- site, I1- is bonded in a distorted water-like geometry to two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2S3 by Materials Project

P2S3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two P2S3 clusters. there are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (1.94 Å) and two longer (2.14 Å) P–S bond lengths. In the second P3+ site, P3+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.06 Å. In the third P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.12 Å) and one longer (2.18 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P3+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two equivalent P3+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms.

36 MATERIALS SCIENCE↗