Search NASA⌕ Search

SEARCH · Search NASA

Results for “Alpha clustering”

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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Gas near the center of 30 Doradus as revealed by Hubble Space Telescope images

We present images of a 40 pc region of the 30 Doradus nebula centered about 1 arcminute north of the luminous star cluster R136 in the Large Magellanic Cloud. The region was imaged with the Hubble Space Telescope (HST) Wide Field Camera through H alpha, (S II), and stellar continuum filters. These data allow us to examine this region of star formation and the breakup of the cloud around R136 on a scale of 0.027 pc per pixel. We also present a complementary ground-based echelle spectrum of the H alpha and (N II) emission lines in this region. In the images one sees an extensive filamentary structure surrounding regions that have been hollowed out by R136 and other massive stars in the area. The (S II) image shows a sharper, more filamentary appearance than the H alpha image, and the filaments are offset in (S II) generally away from R136. These characteristics are indicative of ionization fronts that are outlining the neutral material and dust features. We also find fingers of enhanced (S II) emission located about 90 sec to the northwest of R136. The (S II) fingers appear to be readiating generally from a common region, and we suggest that they are composed of material ablated from the high density gas of the ionization fronts and entrained with the flow of the stellar winds from R136. We find that a small knot of emission resolves into two shells of about 0.5 pc diameter, each of which encircles one or two stars. One of the stars has been identified as an early main-sequence O star by Walborn & Blades (1987), and the shell could be a young wind-blown bubble. We also find a parabolic-shaped arc at the head of a long cone that opens up away from R136. The arc is located near a luminous candidate protostar identified by Hyland et al. (1992).

Hunter, Deidre A.↗
NASA NTRS1985

Water vapor content in the polar atmosphere measured by Lyman-alpha/OH fluorescence method

The water vapor of the polar stratosphere possibly plays an important role in various aeronomical processes; for example, OH radical formation through photodissociation of H2O, formation of water cluster ions, radiative energy transfer in the lower stratosphere, condensation onto particulate matter, and so on. In addition to these, it has been speculated, from the viewpoint of global transport and/or budget of water vapor, that the polar stratosphere functions as an active sink. STANFORD (1973) emphasized the existence of the stratospheric Cist cloud in the polar stratosphere which brought a large loss rate of stratospheric water vapor through a so-called freeze-out of cloud particles from the stratosphere into the troposphere. However, these geophysically interesting problems unfortunately remain to be solved, owing to the lack of measurements on water vapor distribution and its temporal variation in the polar stratosphere. The water vapor content measured at Syowa Station (69.00 deg S, 39.35 deg E), Antarctica using a balloon-borne hygrometer (Lyman - alpha/OH fluorescence type) is discussed.

Iwasaka, Y.↗
DOE OSTI2020

Materials Data on PdSCl by Materials Project

PdSCl is alpha U structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two PdSCl clusters. there are four inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Pd–Cl bond lengths. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Pd–Cl bond lengths. In the third Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent S1- and two equivalent Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. Both Pd–Cl bond lengths are 2.41 Å. In the fourth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent S1- and two equivalent Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. Both Pd–Cl bond lengths are 2.42 Å. There are three inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.14 Å. In the second S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. In the third S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.13 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Pd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S4N5F by Materials Project

N5S4F is alpha-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four N5S4F clusters. In two of the N5S4F clusters, 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 (1.60 Å) and one longer (1.65 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 (1.59 Å) and one longer (1.65 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 (1.56 Å) and one longer (1.73 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 (1.72 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 (1.63 Å) and one longer (1.64 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N+1.80+ and one F1- atom. The S–F bond length is 1.73 Å. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. F1- is bonded in a single-bond geometry to one S2- atom. In two of the N5S4F clusters, 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 (1.73 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. Both N–S bond lengths are 1.64 Å. 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 (1.60 Å) and one longer (1.64 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 (1.60 Å) and one longer (1.64 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 (1.56 Å) and one longer (1.74 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N+1.80+ and one F1- atom. The S–F bond length is 1.70 Å. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6RuN3Cl3O by Materials Project

RuN3H6OCl3 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four RuN3H6OCl3 clusters. Ru2+ is bonded in an octahedral geometry to three N1- and three Cl1- atoms. There are a spread of Ru–N bond distances ranging from 1.74–2.14 Å. There are a spread of Ru–Cl bond distances ranging from 2.37–2.42 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. O2- is bonded in a single-bond geometry to one N1- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S by Materials Project

S is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight S clusters. there are nine inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.04 Å) and one longer (2.09 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. In the fourth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.09 Å. In the eighth S site, S is bonded in a water-like geometry to two S atoms. In the ninth S site, S is bonded in a water-like geometry to two S atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S by Materials Project

S is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two S clusters. there are nine inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the fourth S site, S is bonded in a water-like geometry to two S atoms. In the fifth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the eighth S site, S is bonded in a water-like geometry to two S atoms. In the ninth S site, S is bonded in a water-like geometry to two S atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S2XeNO4F3 by Materials Project

XeNS2O4F3 is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeNS2O4F3 clusters. Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.28 Å. The Xe–F bond length is 2.07 Å. N is bonded in a trigonal planar geometry to one Xe and two S atoms. Both N–S bond lengths are 1.65 Å. There are two inequivalent S sites. In the first S site, S is bonded to one N, two O, and one F atom to form corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.42 Å. The S–F bond length is 1.60 Å. In the second S site, S is bonded to one N, two O, and one F atom to form corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.43 Å. The S–F bond length is 1.59 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S 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 S atom. In the third F site, F is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSCl6O by Materials Project

TiSOCl6 is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiSOCl6 clusters. Ti4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing TiCl5O octahedra. The Ti–O bond length is 2.34 Å. There are a spread of Ti–Cl bond distances ranging from 2.21–2.49 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.47 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) S–Cl bond lengths. O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ 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 Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S by Materials Project

S is alpha-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight S clusters. there are eleven inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.09 Å) S–S bond lengths. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.04 Å) and one longer (2.08 Å) S–S bond lengths. In the sixth S site, S is bonded in a water-like geometry to two S atoms. In the seventh S site, S is bonded in a water-like geometry to two S atoms. In the eighth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.04 Å) and one longer (2.11 Å) S–S bond lengths. In the ninth S site, S is bonded in a water-like geometry to two S atoms. In the tenth S site, S is bonded in a water-like geometry to two S atoms. In the eleventh S site, S is bonded in a water-like geometry to two S atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S by Materials Project

S is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight S clusters. In four of the S clusters, there are thirteen inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.00 Å) and one longer (2.12 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.00 Å) and one longer (2.18 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the fourth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.11 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) S–S bond lengths. In the eighth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the ninth S site, S is bonded in a water-like geometry to two S atoms. In the tenth S site, S is bonded in a water-like geometry to two S atoms. In the eleventh S site, S is bonded in a water-like geometry to two S atoms. In the twelfth S site, S is bonded in a water-like geometry to two S atoms. In the thirteenth S site, S is bonded in a water-like geometry to two S atoms. In four of the S clusters, there are thirteen inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (1.99 Å) and one longer (2.13 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.04 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the fourth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. In the seventh S site, S is bonded in a water-like geometry to two S atoms. In the eighth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (1.99 Å) and one longer (2.19 Å) S–S bond lengths. In the ninth S site, S is bonded in a water-like geometry to two S atoms. In the tenth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the eleventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.12 Å. In the twelfth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å. In the thirteenth S site, S is bonded in a water-like geometry to two S atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9BrO4 by Materials Project

H9O4Br is alpha U structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two H9O4Br clusters. there are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.20 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.21 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.23 Å. In the sixteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 0.99 Å. The H–Br bond length is 2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two H1+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3C9Se2O9 by Materials Project

Fe3C9Se2O9 is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Fe3C9Se2O9 clusters. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There is one shorter (1.77 Å) and two longer (1.81 Å) Fe–C bond length. Both Fe–Se bond lengths are 2.39 Å. In the second Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.77–1.80 Å. There are one shorter (2.40 Å) and one longer (2.43 Å) Fe–Se bond lengths. In the third Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are one shorter (2.38 Å) and one longer (2.39 Å) Fe–Se bond lengths. There are nine inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH12(IN)4 by Materials Project

CuH12(NI)4 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two CuH12(NI)4 clusters. Cu2+ is bonded in a square co-planar geometry to four equivalent N+2.50- and two equivalent I1- atoms. All Cu–N bond lengths are 2.04 Å. Both Cu–I bond lengths are 3.27 Å. N+2.50- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ 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 N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one I1- atom. The I–I bond length is 3.34 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cu2+ and one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReF7 by Materials Project

ReF7 is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ReF7 clusters. Re7+ is bonded in a pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Re–F bond distances ranging from 1.85–1.90 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReNCl4O3 by Materials Project

ReNO3Cl4 is alpha Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ReNO3Cl4 clusters. In four of the ReNO3Cl4 clusters, Re5+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.29–2.93 Å. N5+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re5+ and one N5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In four of the ReNO3Cl4 clusters, Re5+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. Both Re–O bond lengths are 1.72 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.61 Å. N5+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re5+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrC5SO7 by Materials Project

CrC5SO7 is alpha-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight CrC5SO7 clusters. Cr3+ is bonded in an octahedral geometry to five C+2.60+ and one S2- atom. There are a spread of Cr–C bond distances ranging from 1.91–1.94 Å. The Cr–S bond length is 2.25 Å. There are five inequivalent C+2.60+ sites. In the first C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.60+ site, C+2.60+ is bonded in a distorted single-bond geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3C9S2O9 by Materials Project

Fe3C9S2O9 is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Fe3C9S2O9 clusters. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.44+ and two S2- atoms to form distorted edge-sharing FeC3S2 trigonal bipyramids. There is two shorter (1.78 Å) and one longer (1.81 Å) Fe–C bond length. There are one shorter (2.28 Å) and one longer (2.30 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to three C+1.44+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to three C+1.44+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are one shorter (2.25 Å) and one longer (2.28 Å) Fe–S bond lengths. There are nine inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the eighth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ 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 3-coordinate geometry to three Fe3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.

36 MATERIALS SCIENCE↗