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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlB3H14N by Materials Project

AlB3NH13AlB3NH15 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AlB3NH13 clusters and four AlB3NH15 clusters. In each AlB3NH13 cluster, Al3+ is bonded to one N2- and six H+0.57+ atoms to form distorted AlH6N pentagonal bipyramids that share edges with three BH4 tetrahedra. The Al–N bond length is 1.95 Å. There are a spread of Al–H bond distances ranging from 1.80–1.88 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.20–1.26 Å. In the second B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.20–1.25 Å. In the third B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. N2- is bonded in a bent 150 degrees geometry to one Al3+ and one H+0.57+ atom. The N–H bond length is 1.03 Å. There are thirteen inequivalent H+0.57+ sites. In the first H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the third H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fifth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the sixth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the seventh H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the eighth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the ninth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the tenth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the twelfth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the thirteenth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In each AlB3NH15 cluster, Al3+ is bonded to one N2- and six H+0.57+ atoms to form AlH6N pentagonal bipyramids that share edges with three BH4 tetrahedra. The Al–N bond length is 1.99 Å. There are a spread of Al–H bond distances ranging from 1.81–1.94 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There is two shorter (1.21 Å) and two longer (1.25 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.20–1.26 Å. In the third B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. N2- is bonded in a distorted tetrahedral geometry to one Al3+ and three H+0.57+ atoms. All N–H bond lengths are 1.03 Å. There are fifteen inequivalent H+0.57+ sites. In the first H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the second H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fourth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fifth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the sixth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the seventh H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the eighth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the ninth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the tenth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the thirteenth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fourteenth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the fifteenth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSeO10 by Materials Project

NiO6SeO4 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four NiO6 clusters and four SeO4 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.80–1.87 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In each SeO4 cluster, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.69 Å) and two longer (1.70 Å) Se–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg(N3O13)2 by Materials Project

MgO8Ce(NO3)6 is alpha Niobium phosphide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Ce(NO3)6 clusters and two MgO8 clusters. In each Ce(NO3)6 cluster, Ce is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of Ce–O bond distances ranging from 2.53–2.62 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Ce and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In each MgO8 cluster, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Te4Xe3(O2F13)2 by Materials Project

(XeF2)3(HgTe2(OF5)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgTe2(OF5)2 clusters and six XeF2 clusters. In each HgTe2(OF5)2 cluster, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) Hg–O bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.87 Å. There is two shorter (1.88 Å) and three longer (1.89 Å) Te–F bond length. In the second Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In each XeF2 cluster, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS2XeN2F13 by Materials Project

XeN2S2F7AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four XeN2S2F7 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 1.77–1.79 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 XeN2S2F7 cluster, Xe is bonded in a linear geometry to two N atoms. There are one shorter (2.18 Å) and one longer (2.56 Å) Xe–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in a bent 120 degrees geometry to one Xe and one S atom. The N–S bond length is 1.56 Å. In the second N site, N is bonded in a distorted single-bond geometry to one Xe and one S atom. The N–S bond length is 1.42 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal bipyramidal geometry to one N and four F atoms. There are a spread of S–F bond distances ranging from 1.57–1.63 Å. In the second S site, S is bonded in a distorted trigonal pyramidal geometry to one N and three F atoms. All S–F bond lengths are 1.57 Å. There are seven 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 S atom. In the third F site, F is bonded in a single-bond geometry to one S atom. In the fourth F site, F is bonded in a single-bond geometry to one S atom. In the fifth F site, F is bonded in a single-bond geometry to one S atom. In the sixth F site, F is bonded in a single-bond geometry to one S atom. In the seventh F site, F is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Solvothermal Synthesis of [Cr 7 S 8 (en) 8 Cl 2 ]Cl 3 ⋅ 2H 2 O with Magnetically Frustrated [Cr 7 S 8 ] 5+ Double‐Cubes**

Abstract A novel transition metal chalcohalide [Cr 7 S 8 (en) 8 Cl 2 ]Cl 3 ⋅ 2H 2 O, with [Cr 7 S 8 ] 5+ dicubane cationic clusters, has been synthesized by a low temperature solvothermal method, using dimethyl sulfoxide (DMSO) and ethylenediamine ( en ) solvents. Ethylenediamine ligand exhibits bi‐ and monodentate coordination modes; in the latter case ethylenediamine coordinates to Cr atoms of adjacent clusters, giving rise to a 2D polymeric structure. Although magnetic susceptibility shows no magnetic ordering down to 1.8 K, a highly negative Weiss constant, θ =−224(2) K, obtained from Curie‐Weiss fit of inverse susceptibility, suggests strong antiferromagnetic (AFM) interactions between S =3/2 Cr(III) centers. Due to the complexity of the system with (2 S +1) 7 =16384 microstates from seven Cr 3+ centers, a simplified model with only two exchange constants was used for simulations. Density‐functional theory (DFT) calculations yielded the two exchange constants to be J 1 =−21.4 cm −1 and J 2 =−30.2 cm −1 , confirming competing AFM coupling between the shared Cr 3+ center and the peripheral Cr 3+ ions of the dicubane cluster. The best simulation of the experimental data was obtained with J 1 =−20.0 cm −1 and J 2 =−21.0 cm −1 , in agreement with the slightly stronger AFM exchange within the triangles of the peripheral Cr 3+ ions as compared to the AFM exchange between the central and peripheral Cr 3+ ions. This compound is proposed as a synthon towards magnetically frustrated systems assembled by linking dicubane transition metal‐chalcogenide clusters into polymeric networks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Spin–orbit coupling of electrons on separate lanthanide atoms of Pr 2 O 2 and its singly charged cation

Although it plays a critical role in the photophysics and catalysis of lanthanides, spin–orbit coupling of electrons on individual lanthanide atoms in small clusters is not well understood. The major objective of this work is to probe such coupling of the praseodymium (Pr) 4f and 6s electrons in Pr 2 O 2 and Pr 2 O 2 +. The approach combines mass-analyzed threshold ionization spectroscopy and spin–orbit multiconfiguration second-order quasi-degenerate perturbation theory. The energies of six ionization transitions are precisely measured; the adiabatic ionization energy of the neutral cluster is 38 045 (5) cm –1 . Most of the electronic states involved in these transitions are identified as spin–orbit coupled states consisting of two or more electron spins. The electron configurations of these states are 4f 4 6s 2 for the neutral cluster and 4 f 46 s for the singly charged cation, both in planar rhombus-type structures. Finally, the spin–orbit splitting due to the coupling of the electrons on the separate Pr atoms is on the order of hundreds of wavenumbers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on USb2F15 by Materials Project

(USbF10)2(SbF4)2F2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two fluorine molecules, four SbF4 clusters, and two USbF10 clusters. In each SbF4 cluster, Sb5+ is bonded in a distorted trigonal pyramidal geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.97 Å. There are four 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 each USbF10 cluster, U5+ is bonded to six F1- atoms to form UF6 octahedra that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of U–F bond distances ranging from 1.99–2.32 Å. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent UF6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Sb–F bond distances ranging from 1.88–2.05 Å. There are ten 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 U5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one U5+ 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 bent 150 degrees geometry to one U5+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one U5+ and 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 U5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BSF7 by Materials Project

BF4SF3 is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BF4 clusters and four SF3 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In each SF3 cluster, S4+ is bonded in a 3-coordinate geometry to three F1- atoms. There is one shorter (1.55 Å) and two longer (1.56 Å) S–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge(SF6)2 by Materials Project

GeF6(SF3)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two GeF6 clusters and four SF3 clusters. In each GeF6 cluster, Ge4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.83 Å) and four longer (1.84 Å) Ge–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In each SF3 cluster, S4+ is bonded in a 3-coordinate geometry to three F1- atoms. There is one shorter (1.56 Å) and two longer (1.57 Å) S–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS2NF6 by Materials Project

NS2AsF6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two AsF6 clusters and two NS2 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 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 each NS2 cluster, N5+ is bonded in a linear geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.49 Å. S2- is bonded in a distorted single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeSe(NO5)2 by Materials Project

N2TeO6SeO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four SeO4 clusters, and four TeO6 clusters. In each SeO4 cluster, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In each TeO6 cluster, Te4+ is bonded in a distorted octahedral geometry to six O2- atoms. There is two shorter (1.94 Å) and four longer (1.95 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtRh2(NCl)10 by Materials Project

(RhCl)2Pt(N2Cl3)2(N2)2(NCl)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules, four chloramine molecules, two Pt(N2Cl3)2 clusters, and four RhCl clusters. In each Pt(N2Cl3)2 cluster, Pt2+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.34 Å) and two longer (2.35 Å) Pt–Cl bond lengths. N+0.20+ is bonded in a distorted water-like geometry to one Cl1- atom. The N–Cl bond length is 2.41 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pt2+ and two equivalent N+0.20+ atoms. In each RhCl cluster, Rh3+ is bonded in a 4-coordinate geometry to one Cl1- atom. The Rh–Cl bond length is 2.35 Å. Cl1- is bonded in a single-bond geometry to one Rh3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnC8(S3N)2 by Materials Project

(C)4(C2N)2SnC10(N2S5)2(SnC7NS6)2SnS2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four aziridine molecules; eight methane molecules; two SnC10(N2S5)2 clusters; two SnS2 clusters; and two SnC7NS6 ribbons oriented in the (0, 1, 0) direction. In each SnC10(N2S5)2 cluster, Sn2+ is bonded in an octahedral geometry to six S2- atoms. There are four shorter (2.99 Å) and two longer (3.00 Å) Sn–S bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 1-coordinate geometry to one N3- and one S2- atom. The C–N bond length is 1.43 Å. The C–S bond length is 1.64 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.64 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.39 Å. N3- is bonded in a 3-coordinate geometry to two C2+ and one S2- atom. The N–S bond length is 1.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C2+ atom. In the second S2- site, S2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one C2+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one N3- atom. In each SnS2 cluster, Sn2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Sn–S bond lengths are 2.24 Å. S2- is bonded in a distorted single-bond geometry to one Sn2+ atom. In each SnC7NS6 ribbon, Sn2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–2.97 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one C2+ atom. The C–C bond length is 1.31 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.30 Å. In the third C2+ site, C2+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.64 Å. In the fourth C2+ site, C2+ is bonded in a linear geometry to one C2+ and one S2- atom. The C–S bond length is 1.57 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two equivalent S2- atoms. Both N–S bond lengths are 1.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one C2+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Sn2+ and one N3- atom. In the third S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H13Se2N3O8 by Materials Project

(NH4)5NH5Se2O8H(SeO4)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five ammonium molecules, one H(SeO4)2 cluster, and one NH5Se2O8 cluster. In the H(SeO4)2 cluster, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.41 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.75 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the NH5Se2O8 cluster, N+2.33+ is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.03 Å) and three longer (1.05 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ and one O2- atom. The H–O bond length is 1.73 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.75 Å) Se–O bond length. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Te4Kr3(O2F13)2 by Materials Project

(KrF2)3(HgTe2(OF5)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgTe2(OF5)2 clusters and six KrF2 clusters. In each HgTe2(OF5)2 cluster, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Hg–O bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.89 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. In the second Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In each KrF2 cluster, Kr is bonded in a linear geometry to two equivalent F atoms. Both Kr–F bond lengths are 1.94 Å. F is bonded in a single-bond geometry to one Kr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsXe(OF2)3 by Materials Project

XeO3AsF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four XeO3 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 1.74–1.81 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 XeO3 cluster, Xe is bonded in a 3-coordinate geometry to three O atoms. There is one shorter (1.86 Å) and two longer (1.93 Å) Xe–O bond length. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeH15C5NOF6 by Materials Project

H2C2NH5FCH2CF2HCH5TeOF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen molecules, four C2NH5F clusters, four CH2CF2H clusters, and four CH5TeOF3 clusters. In each C2NH5F cluster, there are two inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded in a trigonal planar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.27 Å. There is one shorter (1.09 Å) and one longer (1.11 Å) C–H bond length. In the second C+0.40- site, C+0.40- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.45 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal planar geometry to two C+0.40- and one H1+ atom. The N–H bond length is 1.50 Å. There are five 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 1.03 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. F1- is bonded in a single-bond geometry to one H1+ atom. In each CH2CF2H cluster, there are two inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded in a distorted trigonal planar geometry to one C+0.40-, one H1+, and one F1- atom. The C–C bond length is 1.46 Å. The C–H bond length is 1.51 Å. The C–F bond length is 1.34 Å. In the second C+0.40- site, C+0.40- is bonded in a distorted water-like geometry to one C+0.40- and two H1+ atoms. There is one shorter (1.10 Å) and one longer (1.12 Å) C–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one C+0.40- and one F1- atom. The H–F bond length is 1.05 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+0.40- atom. In each CH5TeOF3 cluster, C+0.40- is bonded in a tetrahedral geometry to two H1+, one O2-, and one F1- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.34 Å. The C–F bond length is 1.51 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Te2- atom. The H–Te bond length is 1.69 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.96 Å) and one longer (1.62 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Te2- atom. The H–Te bond length is 1.67 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. Te2- is bonded in a distorted rectangular see-saw-like geometry to two H1+, one O2-, and one F1- atom. The Te–O bond length is 2.11 Å. The Te–F bond length is 2.06 Å. O2- is bonded in a distorted single-bond geometry to one C+0.40- and one Te2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one C+0.40- and one H1+ atom.

36 MATERIALS SCIENCE↗