Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Atomic clusters”

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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AsS6N5F6 by Materials Project

N5S6AsF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen AsF6 clusters and sixteen N5S6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each N5S6 cluster, there are five inequivalent N+2.60+ sites. In the first N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.60 Å) N–S bond length. In the second N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) N–S bond length. In the third N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the fourth N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the fifth N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N+2.60+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N+2.60+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+2.60+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two N+2.60+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.60+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS4N5F6 by Materials Project

N5S4AsF6 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four N5S4 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each N5S4 cluster, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.70 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.70 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.70 Å) N–S bond length. In the fifth N+1.80+ site, N+1.80+ 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. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N+1.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsC3N3Cl3F7 by Materials Project

(CNCl)3C3N3Cl3F2(AsF6)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two 2,4,6-trichloro-1,3,5-triazin-1-ium molecules; four AsF6 clusters; and two C3N3Cl3F2 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each C3N3Cl3F2 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+2.33- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.39 Å) C–N bond length. The C–Cl bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N+2.33- and one Cl1- atom. Both C–N bond lengths are 1.36 Å. The C–Cl bond length is 1.62 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to two C4+ and one F1- atom. The N–F bond length is 1.35 Å. In the second N+2.33- site, N+2.33- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one N+2.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on XeF3 by Materials Project

XeF2XeF4 is Copper structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two XeF2 clusters and two XeF4 clusters. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. F is bonded in a single-bond geometry to one Xe atom. In each XeF4 cluster, Xe is bonded in a square co-planar geometry to four equivalent F atoms. All Xe–F bond lengths are 2.04 Å. F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(NF2)2 by Materials Project

(BeNF4)2(BeNF3)2N2(NF)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four monofluoroamine molecules, four BeNF3 clusters, and four BeNF4 clusters. In each BeNF3 cluster, Be2+ is bonded in a distorted linear geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.38–2.42 Å. N1+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.36 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and one N1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In each BeNF4 cluster, Be2+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.41–1.76 Å. N1+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.33 Å) and one longer (1.51 Å) N–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one N1+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Be2+ and one N1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6CN4O3 by Materials Project

N2CH2(NO)2H4O crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two nitrogen molecules, two CH2(NO)2 clusters, and two H4O clusters. In each CH2(NO)2 cluster, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.17 Å) and one longer (1.37 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a trigonal non-coplanar geometry to one C4+ and two equivalent O2- atoms. Both N–O bond lengths are 1.43 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In each H4O cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 0.92 Å. The H–O bond length is 1.17 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. O2- is bonded in a bent 120 degrees geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH7C2SCl4 by Materials Project

AlCl4C2H7S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight AlCl4 clusters and eight C2H7S clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each C2H7S cluster, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. S2- is bonded in a distorted single-bond geometry to two C2- and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbC(N3Cl2)3 by Materials Project

CN9SbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CN9 clusters and four SbCl6 clusters. In each CN9 cluster, C4+ is bonded in a trigonal planar geometry to three N+0.33- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–N bond length. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.13 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.26 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.26 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.13 Å. In the sixth N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.26 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. The N–N bond length is 1.13 Å. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the ninth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.41–2.43 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 Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ 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 Os10C23S2O23 by Materials Project

Os(CO)2(OsC3O2)2(Os(CO)3)2Os5C9S2O11 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Os(CO)2 clusters, four Os(CO)3 clusters, two Os5C9S2O11 clusters, and four OsC3O2 clusters. In each Os(CO)2 cluster, Os+1.80- is bonded in an L-shaped geometry to two C+2.96+ atoms. Both Os–C bond lengths are 1.92 Å. There are two inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In each Os(CO)3 cluster, Os+1.80- is bonded in a 3-coordinate geometry to three C+2.96+ atoms. There are a spread of Os–C bond distances ranging from 1.89–1.91 Å. There are three inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In each Os5C9S2O11 cluster, there are five inequivalent Os+1.80- sites. In the first Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.38 Å. In the second Os+1.80- site, Os+1.80- is bonded in a distorted T-shaped geometry to one C+2.96+ and two S2- atoms. The Os–C bond length is 1.91 Å. Both Os–S bond lengths are 2.30 Å. In the third Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.46 Å. In the fourth Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.46 Å. In the fifth Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.38 Å. There are nine inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Os+1.80- and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Os+1.80- and one O2- atom. The S–O bond length is 1.47 Å. There are ten 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 C+2.96+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. The O–C bond length is 1.16 Å. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each OsC3O2 cluster, Os+1.80- is bonded in a 4-coordinate geometry to three C+2.96+ atoms. There is one shorter (1.76 Å) and two longer (1.93 Å) Os–C bond length. There are three inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.96+ site, C+2.96+ is bonded in a single-bond geometry to one Os+1.80- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsXe2O4F9 by Materials Project

Xe2O4F3AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Xe2O4F3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.80 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each Xe2O4F3 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a distorted see-saw-like geometry to two O and two F atoms. Both Xe–O bond lengths are 1.85 Å. There are one shorter (2.03 Å) and one longer (2.31 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a distorted see-saw-like geometry to two O and two F atoms. Both Xe–O bond lengths are 1.85 Å. There are one shorter (2.04 Å) and one longer (2.28 Å) Xe–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. In the third O site, O is bonded in a single-bond geometry to one Xe atom. In the fourth O site, O is bonded in a single-bond geometry to one Xe atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a linear geometry to two Xe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrRhN5Cl7 by Materials Project

IrCl6RhNCl(N2)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four IrCl6 clusters, and four RhNCl clusters. In two of the IrCl6 clusters, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.28–2.32 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In two of the IrCl6 clusters, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.29–2.32 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In each RhNCl cluster, Rh3+ is bonded in a distorted single-bond geometry to one N+0.20+ and one Cl1- atom. The Rh–N bond length is 1.70 Å. The Rh–Cl bond length is 2.61 Å. N+0.20+ is bonded in a single-bond geometry to one Rh3+ atom. Cl1- is bonded in a single-bond geometry to one Rh3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbH12C4NO13 by Materials Project

NbC2H6O9(CHO)2H2NH2O2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four formaldehyde molecules, two hydrogen molecules, two NH2O2 clusters, and two NbC2H6O9 clusters. In each NH2O2 cluster, N3- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (2.00 Å) N–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N3- and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In each NbC2H6O9 cluster, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.06 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.39 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IF7 by Materials Project

IF7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one fluorine molecule, one IF5 cluster, and one IF7 cluster. In the IF5 cluster, I is bonded in a distorted square pyramidal geometry to five F atoms. There are a spread of I–F bond distances ranging from 1.86–1.98 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one I atom. In the fourth F site, F is bonded in a single-bond geometry to one I atom. In the fifth F site, F is bonded in a single-bond geometry to one I atom. In the IF7 cluster, I is bonded in a 5-coordinate geometry to six F atoms. There are a spread of I–F bond distances ranging from 1.87–2.56 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one F atom. The F–F bond length is 1.54 Å. In the fourth F site, F is bonded in a bent 150 degrees geometry to one I and one F atom. In the fifth F site, F is bonded in a single-bond geometry to one I atom. In the sixth F site, F is bonded in a single-bond geometry to one I atom. In the seventh F site, F is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Fe(NF2)6 by Materials Project

(TaF6)2FeN6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four FeN6 clusters and eight TaF6 clusters. In each FeN6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N+0.17- atoms. All Fe–N bond lengths are 2.01 Å. N+0.17- is bonded in a single-bond geometry to one Fe3+ atom. In each TaF6 cluster, Ta5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ta–F bond lengths are 1.92 Å. F1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(ClO6)2 by Materials Project

NiO6(ClO3)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight ClO3 clusters and four NiO6 clusters. In each ClO3 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 1.92 Å. O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

First Principles Modeling of Cluster-Based Solid Electrolytes (Final Technical Report)

Given the trend of global warming and the urgent need to transition from fossil fuels to green energy, lithium-ion batteries continue to be an integral part of our lives. Design, development, and understanding of novel solid-state electrolyte materials play the key role for achieving next-generation all-solid-state batteries with high energy and great safety. The current modeling schemes to develop advanced solid electrolytes are focusing on materials in which the building blocks are individual atoms. Our theoretical approach is a paradigm shift in solid-state electrolyte design. Instead of atoms, we focus on clusters as the building blocks and model these solid electrolytes and their interfaces with electrodes, especially Li-metal anode, for their successful implementation in solid-state batteries. The advantage of using the cluster ions to replace elemental ions is that the size, composition, and shape of the former can be tailored to achieve higher ionic conductivity at room temperature, electrochemical stability, and charge transfer across solid-solid interfaces than conventional materials. Specifically, the project includes: (1) Developing cluster-based solid electrolytes, where the halogen components are replaced by cluster ions that mimic the chemistry of halogens but are characterized by additional degrees of freedom, including the size, shape, composition, and motional dynamics under excitation. (2) Providing a fundamental understanding of the ion conduction mechanism in the developed cluster-based solid electrolytes; (3) Modeling the interfacial properties (i.e., structural, chemical, and transport properties) between the cluster-based solid electrolytes and electrodes at the atomic level. For the cluster-based solid electrolytes incompatible with the Li-metal anode or cathode materials, potential candidates for interfacial coatings are identified and studied. (4) Providing a theoretical framework towards optimizing critical parameters of the solid-state electrolytes that guides experimentalists to attain desired cathode-electrode interface for cluster-based solid-state electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Sb2IF15 by Materials Project

Sb2F11IF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four IF4 clusters and four Sb2F11 clusters. In each IF4 cluster, I5+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.85 Å) and two longer (1.90 Å) I–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In each Sb2F11 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.88–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.88–2.08 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsSe2S(NF3)2 by Materials Project

N2Se2SAsSe2S(NF3)2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters, four AsSe2S(NF3)2 clusters, and four N2Se2S clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ atom. In each AsSe2S(NF3)2 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one N5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N5+ and one F1- atom. The Se–F bond length is 2.70 Å. S2- is bonded in a distorted bent 120 degrees geometry to two N5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In each N2Se2S cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N5+ atom. S2- is bonded in a distorted bent 120 degrees geometry to two N5+ atoms.

36 MATERIALS SCIENCE↗