Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “cluster structure”

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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlSCl3O2 by Materials Project

AlSO2Cl3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AlSO2Cl3 cluster. Al3+ is bonded in a tetrahedral geometry to two O2- and two Cl1- atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Al–O bond length. Both Al–Cl bond lengths are 2.11 Å. S4+ is bonded in a distorted trigonal non-coplanar geometry to two O2- and one Cl1- atom. Both S–O bond lengths are 1.52 Å. The S–Cl bond length is 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one S4+ atom. There are three 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 S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PCl5 by Materials Project

PCl5 is Iron carbide-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two PCl6 clusters and one P2Cl9 sheet oriented in the (0, 0, 1) direction. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. All P–Cl bond lengths are 2.17 Å. 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. In the P2Cl9 sheet, P5+ is bonded in a tetrahedral geometry to four Cl1- atoms. All P–Cl bond lengths are 1.97 Å. There are four 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+ and one Cl1- atom. The Cl–Cl bond length is 3.36 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.50 Å. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Cl1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH3NCl3 by Materials Project

AlNH3Cl3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight AlNH3Cl3 clusters. Al3+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The Al–N bond length is 1.96 Å. There are two shorter (2.14 Å) and one longer (2.15 Å) Al–Cl bond lengths. N3- is bonded in a distorted tetrahedral geometry to one Al3+ 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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CS2NClO2 by Materials Project

CNS2O2Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four CNS2O2Cl clusters. C4+ is bonded in a 3-coordinate geometry to one S2-, one O2-, and one Cl1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–Cl bond length is 1.78 Å. N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.65 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one N5+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one N5+ and one O2- atom. The S–O bond length is 1.47 Å. There are two 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 C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuXeF7 by Materials Project

XeRuF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeRuF7 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.23 Å) Xe–F bond lengths. Ru is bonded in an octahedral geometry to six F atoms. There are a spread of Ru–F bond distances ranging from 1.87–2.03 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ru atom. In the second F site, F is bonded in a single-bond geometry to one Ru atom. In the third F site, F is bonded in a single-bond geometry to one Ru atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ru atom. In the sixth F site, F is bonded in a single-bond geometry to one Ru atom. In the seventh F site, F is bonded in a single-bond geometry to one Ru atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbKrF7 by Materials Project

KrSbF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four KrSbF7 clusters. Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.84 Å) and one longer (2.10 Å) Kr–F bond length. Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Kr atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Kr and one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAs2C6S12N12(OF2)6 by Materials Project

ZnC6S12(N2O)6(AsF6)2 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two AsF6 clusters and one ZnC6S12(N2O)6 cluster. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. All As–F bond lengths are 1.78 Å. There are two 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 ZnC6S12(N2O)6 cluster, Zn2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.12 Å. C4+ is bonded in a distorted single-bond geometry to one N1+ and one O2- atom. The C–N bond length is 1.35 Å. The C–O bond length is 1.25 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ atom. O2- is bonded in a 2-coordinate geometry to one Zn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtS4N3Cl by Materials Project

PtN3S4Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PtN3S4Cl clusters. Pt2+ is bonded in a distorted square co-planar geometry to one N+2.33+, two equivalent S2-, and one Cl1- atom. The Pt–N bond length is 1.99 Å. Both Pt–S bond lengths are 2.26 Å. The Pt–Cl bond length is 2.33 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. In the second N+2.33+ site, N+2.33+ is bonded in a distorted trigonal planar geometry to one Pt2+ and two equivalent S2- atoms. Both N–S bond lengths are 1.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Pt2+ and one N+2.33+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two N+2.33+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Pt2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXeF7 by Materials Project

XeSbF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeSbF7 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (1.99 Å) and one longer (2.27 Å) Xe–F bond lengths. Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.07 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb 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 single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsH2SNF10 by Materials Project

NH2SF4AsF6 is Modderite-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and two NH2SF4 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 1.76–1.79 Å. 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 NH2SF4 cluster, N5+ is bonded in a trigonal planar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.55 Å. There are two 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. S2- is bonded in a trigonal bipyramidal geometry to one N5+ and four F1- atoms. There is two shorter (1.55 Å) and two longer (1.59 Å) S–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HXeF7 by Materials Project

XeHF7 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen XeHF7 clusters. Xe is bonded in an octahedral geometry to six F atoms. There are a spread of Xe–F bond distances ranging from 1.99–2.12 Å. H is bonded in a single-bond geometry to two F atoms. There is one shorter (0.96 Å) and one longer (1.65 Å) H–F bond length. There are seven 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 single-bond geometry to one H atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one H atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgCN2Cl2O by Materials Project

HgCN2OCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four HgCN2OCl2 clusters. In two of the HgCN2OCl2 clusters, Hg2+ is bonded in a distorted linear geometry to two Cl1- atoms. Both Hg–Cl bond lengths are 2.30 Å. C4+ is bonded in a linear geometry to one N1- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted linear geometry to one C4+ and one N1- atom. The N–N bond length is 1.23 Å. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one N1- and one Cl1- atom. The N–Cl bond length is 3.33 Å. O2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one N1- atom. In two of the HgCN2OCl2 clusters, Hg2+ is bonded in a distorted T-shaped geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 3.06 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Hg–Cl bond lengths. C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.39 Å. The C–O bond length is 1.20 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. O2- is bonded in a single-bond geometry to one Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH3NF3 by Materials Project

SnNH3F3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight SnNH3F3 clusters. Sn3+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.14 Å. N3- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.08 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted 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 N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Sn3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sn3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3BrCl14 by Materials Project

PCl6P2BrCl8 crystallizes in the tetragonal I4 space group. The structure is three-dimensional and consists of two PCl6 clusters and one P2BrCl8 framework. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.16 Å) and four longer (2.17 Å) P–Cl bond lengths. There are three 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. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the P2BrCl8 framework, P5+ is bonded in a tetrahedral geometry to four Cl1- atoms. All P–Cl bond lengths are 1.97 Å. Br1- is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.59 Å) and four longer (3.61 Å) Br–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Br1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH3CS3 by Materials Project

CPH3S3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CPH3S3 clusters. C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.15 Å. There are three 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 C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one C2- and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WSNCl5 by Materials Project

WNSCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two WNSCl5 clusters. W6+ is bonded to one N1+ and five Cl1- atoms to form distorted edge-sharing WNCl5 octahedra. The W–N bond length is 1.79 Å. There are a spread of W–Cl bond distances ranging from 2.30–2.70 Å. N1+ is bonded in a distorted linear geometry to one W6+ and one S2- atom. The N–S bond length is 1.57 Å. S2- is bonded in a water-like geometry to one N1+ and one Cl1- atom. The S–Cl bond length is 2.06 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent W6+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsXeF7 by Materials Project

XeAsF7 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeAsF7 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.97 Å. There are seven 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 Xe atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Xe and 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 the seventh F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeWBr9 by Materials Project

WTeBr9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two WTeBr9 clusters. W5+ is bonded to six Br1- atoms to form WBr6 octahedra that share a faceface with one TeBr6 octahedra. There are a spread of W–Br bond distances ranging from 2.44–2.61 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a faceface with one WBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.03 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one W5+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one W5+ and one Te4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗