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At least 1,639 records · Page 91
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DOE OSTI2020

Materials Data on AuS5N5Cl4 by Materials Project

AuCl4(NS)5 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two AuCl4 clusters and two NS clusters. In each AuCl4 cluster, Au5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom. In each NS cluster, there are three inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N+1.80+ site, N+1.80+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+1.80+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N+1.80+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+1.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4S9Br8 by Materials Project

Ta4S9Br8 crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of two Ta4S9Br8 clusters. Ta5+ is bonded to five S2- and two Br+0.25- atoms to form a mixture of face and corner-sharing TaS5Br2 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.48–2.54 Å. Both Ta–Br bond lengths are 2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S2- atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ta5+ atoms. There are two inequivalent Br+0.25- sites. In the first Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Ta5+ atom. In the second Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6CNF by Materials Project

CNH6F is gamma nitrogen structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four CNH6F clusters. C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.04 Å) and one longer (1.08 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one N3- and one F1- atom. The H–F bond length is 1.53 Å. 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 C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. F1- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH6N by Materials Project

NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two NH3BH3 clusters. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.60 Å. All B–H bond lengths are 1.22 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 six 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH6N by Materials Project

NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four NH3BH3 clusters. In two of the NH3BH3 clusters, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.61 Å. There is two shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. 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 six 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In two of the NH3BH3 clusters, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.62 Å. All B–H bond lengths are 1.22 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 six 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SXeO3F2 by Materials Project

XeSO3F2 is Cubic alpha N2 structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight XeSO3F2 clusters. Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.25 Å. The Xe–F bond length is 2.05 Å. S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.43 Å) and one longer (1.53 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPBr2NCl3 by Materials Project

BPNBr2Cl3 is Tetraauricupride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four BPNBr2Cl3 clusters. B3+ is bonded to two equivalent N3- and two equivalent Br1- atoms to form BBr2N2 tetrahedra that share corners with two equivalent PNCl3 tetrahedra and an edgeedge with one BBr2N2 tetrahedra. Both B–N bond lengths are 1.56 Å. Both B–Br bond lengths are 2.03 Å. P5+ is bonded to one N3- and three Cl1- atoms to form PNCl3 tetrahedra that share corners with two equivalent BBr2N2 tetrahedra. The P–N bond length is 1.57 Å. There is two shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. N3- is bonded in a distorted T-shaped geometry to two equivalent B3+ and one P5+ atom. Br1- is bonded in a single-bond geometry to one B3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl6S by Materials Project

STl6 is Hg_xSn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one STl6 cluster. there are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.90 Å. In the second Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.85 Å. In the third Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.86 Å. In the fourth Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.90 Å. In the fifth Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.85 Å. In the sixth Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.90 Å. S is bonded in an octahedral geometry to six Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PPd6 by Materials Project

Pd6P crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pd6P clusters. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted single-bond geometry to one P atom. The Pd–P bond length is 2.29 Å. In the second Pd site, Pd is bonded in a 1-coordinate geometry to one P atom. The Pd–P bond length is 2.28 Å. In the third Pd site, Pd is bonded in a 1-coordinate geometry to one P atom. The Pd–P bond length is 2.30 Å. In the fourth Pd site, Pd is bonded in a distorted single-bond geometry to one P atom. The Pd–P bond length is 2.29 Å. In the fifth Pd site, Pd is bonded in a distorted single-bond geometry to one P atom. The Pd–P bond length is 2.28 Å. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to one P atom. The Pd–P bond length is 2.30 Å. P is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SNCl by Materials Project

NSCl is beta Sn-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two NSCl clusters. there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.61 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.61 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent N3+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N3+ and one Cl1- atom. The S–Cl bond length is 2.18 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuSCl5 by Materials Project

AuSCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AuSCl5 clusters. Au1- is bonded in a rectangular see-saw-like geometry to one S6+ and three Cl1- atoms. The Au–S bond length is 2.38 Å. There are a spread of Au–Cl bond distances ranging from 2.30–2.34 Å. S6+ is bonded in a distorted trigonal non-coplanar geometry to one Au1- and two Cl1- atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) S–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
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↗