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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on BClF6 by Materials Project

BClF6 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two BClF6 clusters. B is bonded in a tetrahedral geometry to four F atoms. There is two shorter (1.38 Å) and two longer (1.47 Å) B–F bond length. Cl is bonded in a distorted square co-planar geometry to four F atoms. There are a spread of Cl–F bond distances ranging from 1.62–2.22 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B and one Cl atom. In the fifth F site, F is bonded in a single-bond geometry to one B atom. In the sixth F site, F is bonded in a single-bond geometry to one B and one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNO6 by Materials Project

ZrO3NO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four NO3 clusters and one ZrO3 sheet oriented in the (0, 0, 1) direction. In each NO3 cluster, N is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.92 Å) N–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a water-like geometry to one N and one O atom. In the ZrO3 sheet, Zr is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.94–2.20 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Zr atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PN3OF2 by Materials Project

F2PNNNO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four F2PNNNO clusters. In two of the F2PNNNO clusters, P5+ is bonded in a tetrahedral geometry to one N+0.33-, one O2-, and two F1- atoms. The P–N bond length is 1.66 Å. The P–O bond length is 1.46 Å. Both P–F bond lengths are 1.56 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 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 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. O2- is bonded in a single-bond geometry to one P5+ atom. There are two 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 two of the F2PNNNO clusters, P5+ is bonded in a distorted tetrahedral geometry to one N+0.33-, one O2-, and two F1- atoms. The P–N bond length is 1.66 Å. The P–O bond length is 1.46 Å. Both P–F bond lengths are 1.56 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 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 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. O2- is bonded in a single-bond geometry to one P5+ atom. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSeOF7 by Materials Project

NbSeOF7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbSeOF7 clusters. Nb5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 2.19 Å. There are a spread of Nb–F bond distances ranging from 1.87–1.94 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to one O2- and two equivalent F1- atoms. The Se–O bond length is 1.65 Å. Both Se–F bond lengths are 1.76 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Se4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbCNCl4O by Materials Project

CSbNOCl4 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two CSbNOCl4 clusters. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.28 Å. Sb5+ is bonded in an octahedral geometry to one N3-, one O2-, and four Cl1- atoms. The Sb–N bond length is 2.30 Å. The Sb–O bond length is 2.21 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. N3- is bonded in a 3-coordinate geometry to two equivalent C4+ and one Sb5+ atom. O2- is bonded in a distorted L-shaped geometry to one C4+ and one Sb5+ atom. There are three 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReTeSeCl4 by Materials Project

ReTeSeCl4 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two ReTeSeCl4 clusters. Re7+ is bonded in a 5-coordinate geometry to one Te1-, three equivalent Se2-, and two Cl1- atoms. The Re–Te bond length is 2.79 Å. There are a spread of Re–Se bond distances ranging from 2.45–2.47 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Re–Cl bond lengths. Te1- is bonded in a 2-coordinate geometry to one Re7+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.38–2.85 Å. Se2- is bonded in a 10-coordinate geometry to three equivalent Re7+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te1- atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReTeSCl4 by Materials Project

ReTeSCl4 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two ReTeSCl4 clusters. Re7+ is bonded in a 5-coordinate geometry to one Te1-, three equivalent S2-, and two Cl1- atoms. The Re–Te bond length is 2.78 Å. There are a spread of Re–S bond distances ranging from 2.33–2.35 Å. There are one shorter (2.46 Å) and one longer (2.47 Å) Re–Cl bond lengths. Te1- is bonded in a 2-coordinate geometry to one Re7+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.38–2.88 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Re7+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te1- atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te1- atom.

36 MATERIALS SCIENCE↗
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↗