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DOE OSTI2020

Materials Data on SiH18C4N8(O2F3)2 by Materials Project

(C2H9(N2O)2)2SiF6 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of eight C2H9(N2O)2 clusters and four SiF6 clusters. In four of the C2H9(N2O)2 clusters, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.01 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In four of the C2H9(N2O)2 clusters, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.72–1.74 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbPCl10 by Materials Project

NbCl6PCl4 is Tungsten Carbide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two NbCl6 clusters. In one of the NbCl6 clusters, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In one of the NbCl6 clusters, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.38 Å) and two longer (2.39 Å) Nb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPCl10 by Materials Project

TaCl6PCl4 is Tungsten Carbide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two TaCl6 clusters. In one of the TaCl6 clusters, Ta5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Ta–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In one of the TaCl6 clusters, Ta5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Ta–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(Te4Cl3)2 by Materials Project

Hf(Te2Cl3)2Hf(TeCl3)2(Te)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten tellurium molecules, one Hf(Te2Cl3)2 cluster, and one Hf(TeCl3)2 cluster. In the Hf(Te2Cl3)2 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.45–2.49 Å. There are two inequivalent Te+0.25+ sites. In the first Te+0.25+ site, Te+0.25+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Te–Cl bond length is 3.31 Å. In the second Te+0.25+ site, Te+0.25+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.32 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the Hf(TeCl3)2 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.44–2.49 Å. Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.25 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdAs2S18N12(OF2)6 by Materials Project

CdS18(N2O)6(AsF6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and one CdS18(N2O)6 cluster. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.78 Å) and one longer (1.79 Å) As–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the CdS18(N2O)6 cluster, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.33 Å) and two longer (2.34 Å) Cd–O bond lengths. There are six inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the third N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the fourth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the fifth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) N–S bond length. In the sixth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) N–S bond length. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.51 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.50 Å. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSb2(XeF4)6 by Materials Project

Zn(XeF2)6(SbF6)2 is Fluorite structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six SbF6 clusters and three Zn(XeF2)6 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are two 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 each Zn(XeF2)6 cluster, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.16 Å) Xe–F bond lengths. Zn is bonded in an octahedral geometry to six equivalent F atoms. All Zn–F bond lengths are 2.05 Å. 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 bent 120 degrees geometry to one Xe and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbRu2C6Cl7O6 by Materials Project

(RuC3O3Cl2)2SbCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four antimony trichloride molecules and four RuC3O3Cl2 clusters. In two of the RuC3O3Cl2 clusters, Ru3+ is bonded to three C+2.67+ and three Cl1- atoms to form distorted edge-sharing RuC3Cl3 octahedra. There is one shorter (1.90 Å) and two longer (1.91 Å) Ru–C bond length. There are a spread of Ru–Cl bond distances ranging from 2.43–2.49 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ru3+ atoms. In two of the RuC3O3Cl2 clusters, Ru3+ is bonded to three C+2.67+ and three Cl1- atoms to form distorted edge-sharing RuC3Cl3 octahedra. There are a spread of Ru–C bond distances ranging from 1.89–1.92 Å. There are one shorter (2.42 Å) and two longer (2.49 Å) Ru–Cl bond lengths. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ru3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH6C(NCl2)3 by Materials Project

CN3H6SbCl6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidinium molecules and four SbCl6 clusters. In two of the SbCl6 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.43 Å. 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. In two of the SbCl6 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.41 Å) and two longer (2.43 Å) Sb–Cl bond lengths. 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 SbH3NF6 by Materials Project

NH3SbF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight SbF6 clusters. In four of the SbF6 clusters, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.91 Å) and four longer (1.93 Å) Sb–F bond length. There are three 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 four of the SbF6 clusters, Sb5+ is bonded in an octahedral geometry to six F1- atoms. All Sb–F bond lengths are 1.92 Å. There are three 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3CrH80S8(NO7)8 by Materials Project

CrH12(SO7)2(ZnH12(SO7)2)3(NH4)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight ammonium molecules, one CrH12(SO7)2 cluster, and three ZnH12(SO7)2 clusters. In the CrH12(SO7)2 cluster, Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 2.10–2.27 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In the second O site, O is bonded in a distorted 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 distorted bent 120 degrees geometry to one H and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In each ZnH12(SO7)2 cluster, Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the second O site, O is bonded in a distorted 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 distorted single-bond geometry to one H and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsC3OF6 by Materials Project

(C)2OC3CO(AsF6)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two 2-oxabicyclo[1.1.0]butane molecules, two ethane molecules, two formaldehyde molecules, and four AsF6 clusters. In two of the AsF6 clusters, As3- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.80 Å) As–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In two of the AsF6 clusters, As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl(NO4)6 by Materials Project

La(NO3)6AlO6 is Halite, Rock Salt structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four AlO6 clusters and four La(NO3)6 clusters. In each AlO6 cluster, Al is bonded in an octahedral geometry to six O atoms. There is three shorter (1.84 Å) and three longer (1.85 Å) Al–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a single-bond geometry to one Al atom. In each La(NO3)6 cluster, La is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.69–2.72 Å. There are two 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 1.24–1.28 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 1.23–1.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsSClOF8 by Materials Project

AsSOClF8 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four AsSOClF8 clusters. In two of the AsSOClF8 clusters, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. S6+ is bonded in a distorted tetrahedral geometry to one O2-, one Cl1-, and two F1- atoms. The S–O bond length is 1.40 Å. The S–Cl bond length is 1.91 Å. Both S–F bond lengths are 1.53 Å. O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a 2-coordinate geometry to one S6+ and one F1- atom. The Cl–F bond length is 2.50 Å. There are eight 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 S6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Cl1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In two of the AsSOClF8 clusters, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. S6+ is bonded in a distorted tetrahedral geometry to one O2-, one Cl1-, and two F1- atoms. The S–O bond length is 1.40 Å. The S–Cl bond length is 1.91 Å. Both S–F bond lengths are 1.54 Å. O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a distorted linear geometry to one S6+ and one F1- atom. The Cl–F bond length is 2.50 Å. There are eight 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 S6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Cl1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThNi(N3O13)2 by Materials Project

Th(NO3)6NiO6O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules, two NiO6 clusters, and two Th(NO3)6 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 1.82–1.86 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 Th(NO3)6 cluster, Th is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of Th–O bond distances ranging from 2.54–2.65 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 1.25–1.28 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 1.22–1.30 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 1.26–1.28 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Th 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 single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH12(NF2)3 by Materials Project

(NH4)3InF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules, two InF6 clusters, and two InH8(NF3)2 clusters. In each InF6 cluster, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.10–2.14 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In each InH8(NF3)2 cluster, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.08–2.15 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are four 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- and one F1- atom. The H–F bond length is 1.64 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B11H2CCl11 by Materials Project

B5CHCl5(BCl)4B2HCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen chloroborane molecules, four B2HCl2 clusters, and four B5CHCl5 clusters. In two of the B2HCl2 clusters, there are two inequivalent B+1.36+ sites. In the first B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.85 Å. In the second B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.84 Å. H is bonded in a linear geometry to two Cl1- atoms. There is one shorter (1.53 Å) and one longer (1.65 Å) H–Cl bond length. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one B+1.36+ and one H atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one B+1.36+ and one H atom. In two of the B2HCl2 clusters, there are two inequivalent B+1.36+ sites. In the first B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.85 Å. In the second B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.84 Å. H is bonded in a linear geometry to two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) H–Cl bond length. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one B+1.36+ and one H atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one B+1.36+ and one H atom. In two of the B5CHCl5 clusters, there are five inequivalent B+1.36+ sites. In the first B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.71 Å. The B–Cl bond length is 1.76 Å. In the second B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.72 Å. The B–Cl bond length is 1.77 Å. In the third B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.72 Å. The B–Cl bond length is 1.76 Å. In the fourth B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.71 Å. The B–Cl bond length is 1.76 Å. In the fifth B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.73 Å. The B–Cl bond length is 1.76 Å. C4- is bonded in a 1-coordinate geometry to five B+1.36+ and one H atom. The C–H bond length is 1.09 Å. H is bonded in a single-bond geometry to one C4- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In two of the B5CHCl5 clusters, there are five inequivalent B+1.36+ sites. In the first B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.73 Å. The B–Cl bond length is 1.76 Å. In the second B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.71 Å. The B–Cl bond length is 1.76 Å. In the third B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.72 Å. The B–Cl bond length is 1.77 Å. In the fourth B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.72 Å. The B–Cl bond length is 1.76 Å. In the fifth B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.71 Å. The B–Cl bond length is 1.76 Å. C4- is bonded in a 1-coordinate geometry to five B+1.36+ and one H atom. The C–H bond length is 1.09 Å. H is bonded in a single-bond geometry to one C4- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1991

A 21 centimeter line survey of a region around four outer galaxy open clusters

To investigate the role of atomic gas in the interaction of massive stars with the interstellar medium, a 21 cm survey was made of a region surrounding four young, outer Galaxy open clusters, NGC 281, 433, 436, and 457. A rectangular area ranging in Galactic longitude from 115 to 133 deg, and in latitude from -10 to -1 deg, was observed with the NRAO 140 foot telescope. Most of this region was fully sampled, resulting in spatial resolution equal to the telescope's 21 arcmin beamwidth. The data are presented as longitude-latitude and latitude-velocity contour maps. A catalog of atomic gas features (e.g., clouds, filaments, and shells) is given.

Leisawitz, David↗
DOE OSTI2022

The Reactivity and Structural Dynamics of Supported Metal Nanoclusters Using Electron Microscopy, in-situ X-Ray Spectroscopy, Electronic Structure Theories, and Molecular Dynamics Simulations

This research will provide new methods to determine the structures and compositions of heterogeneous catalysts as they exist in reaction conditions. The new tools will make it possible to understand how extremely small material structures—ones in a size range spanning from single atoms to larger polyatomic clusters—make it possible to carry out highly selective chemical transformations required to synthesize useful materials as well as for efficient energy production and utilization. The tools will make it possible to see how the atomic structures of catalytic materials evolve over time under the conditions of their use, and in this way provide understandings to guide the design of new energy-efficient catalysts. The work will make it possible to answer long standing questions that include the following. How does catalyst structure help guide molecules along specific reaction pathways? What are the important intermediates involved in these transformations? How do the structures and reactivity of catalytic materials, as well as the chemistry of their interfaces, vary with reaction conditions? Is it possible to develop new catalytic materials using new knowledge of the active structures and reaction mechanisms? The work will provide heretofore unavailable experimental tools that can be applied in advanced programs of research addressing such questions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗