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DOE OSTI2020

Materials Data on CuClF10 by Materials Project

CuF4ClF6 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ClF6 clusters and two CuF4 clusters. In each ClF6 cluster, Cl is bonded in an octahedral geometry to six F atoms. There are a spread of Cl–F bond distances ranging from 1.70–1.72 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In each CuF4 cluster, Cu is bonded in a rectangular see-saw-like geometry to four F atoms. All Cu–F bond lengths are 1.76 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Cu atom. In the third F site, F is bonded in a single-bond geometry to one Cu atom. In the fourth F site, F is bonded in a single-bond geometry to one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXeO2F7 by Materials Project

XeO2FSbF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SbF6 clusters and four XeO2F clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In each XeO2F cluster, Xe is bonded in a 3-coordinate geometry to two O and one F atom. Both Xe–O bond lengths are 1.85 Å. The Xe–F bond length is 2.03 Å. 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. F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir3(NCl)10 by Materials Project

IrCl6(IrN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrogen molecules, two IrCl6 clusters, and four IrN3Cl2 clusters. In each IrCl6 cluster, Ir4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.29–2.33 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In each IrN3Cl2 cluster, Ir4+ is bonded in a tetrahedral geometry to three N+0.20- and one Cl1- atom. There is two shorter (1.73 Å) and one longer (2.01 Å) Ir–N bond length. The Ir–Cl bond length is 2.28 Å. There are two inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a bent 120 degrees geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.20- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsH2SNF10 by Materials Project

NH2SF4AsF6 is Modderite-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and two NH2SF4 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each NH2SF4 cluster, N5+ is bonded in a trigonal planar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded in a trigonal bipyramidal geometry to one N5+ and four F1- atoms. There is two shorter (1.55 Å) and two longer (1.59 Å) S–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BC6XeF11 by Materials Project

XeC3F4BF4(CF)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve fluoromethane molecules, four BF4 clusters, and four XeC3F4 clusters. In each BF4 cluster, B is bonded in a tetrahedral geometry to four F atoms. There are a spread of B–F bond distances ranging from 1.40–1.45 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one B atom. In the second F site, F is bonded in a single-bond geometry to one B atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B atom. In each XeC3F4 cluster, Xe is bonded in a distorted linear geometry to one C and two F atoms. The Xe–C bond length is 2.13 Å. There are one shorter (2.03 Å) and one longer (2.05 Å) Xe–F bond lengths. There are three inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one C and one F atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.33 Å. In the second C site, C is bonded in a trigonal planar geometry to one Xe and two C atoms. The C–C bond length is 1.40 Å. In the third C site, C is bonded in a single-bond geometry to one C and one F atom. The C–F bond length is 1.33 Å. There are four 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 C atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Bi7Ru(BrCl4)2 by Materials Project

RuBi7Br2(AlCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight AlCl4 clusters and two RuBi7Br2 clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In each RuBi7Br2 cluster, Ru is bonded in a 9-coordinate geometry to one Ru and eight Bi atoms. The Ru–Ru bond length is 2.91 Å. There are a spread of Ru–Bi bond distances ranging from 2.82–2.97 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.15–3.22 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Bi–Br bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) Bi–Br bond lengths. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Ru and three Bi atoms. There are one shorter (3.10 Å) and one longer (3.11 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru, three Bi, and one Br atom. The Bi–Bi bond length is 3.07 Å. The Bi–Br bond length is 3.40 Å. In the sixth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru and three Bi atoms. The Bi–Bi bond length is 3.09 Å. In the seventh Bi site, Bi is bonded in a distorted single-bond geometry to one Ru and three Bi atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Study of cluster ions produced from ToF-SIMS analysis of a U-6%Nb target

Cluster ions have been previously observed during time-of-flight secondary ion mass spectrometry (ToF-SIMS) analysis of metals and metal oxides. Furthermore, we have used ToF-SIMS to investigate cluster ions formed from the hydrocarbon-containing overlayer, the mixed U and Nb surface oxide, and underlying metal of a U-6 %Nb (U6Nb) target. In the overlayer, we observe U x O y + oxides and U-species likely containing hydrocarbons. In the surface oxide, we observe UO 2 +, U 2 O 2 +, U 3 O 5 +, and U 4 O 6 + as the most intense ions for each family of oxide ions containing x U atoms. Nb oxides for NbO 1-2 - were only observed in negative polarity. In contrast to the oxide, analysis of the underlying U6Nb alloy resulted in repeating units of U n +, U n (Nb)+, and U n (Nb 2 ) + ions for n = 3–11 as the highest intensity ions for each family of ions containing n U atoms. Nb n + clusters were not observed. U n +, U n (Nb)+, and U n (Nb 2 )+ clusters containing C- and O-species were observed and were likely produced from soluble C or O species or precipitates known to be present in U6Nb.

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

Materials Data on Re2S2NCl11 by Materials Project

Re2Cl9NS2Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NS2Cl2 clusters and four Re2Cl9 clusters. In each NS2Cl2 cluster, N5+ is bonded in a bent 150 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.54 Å. S2- is bonded in a distorted water-like geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 2.02 Å. Cl1- is bonded in a single-bond geometry to one S2- atom. In each Re2Cl9 cluster, Re5+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are a spread of Re–Cl bond distances ranging from 2.31–2.43 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re5+ atoms. 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 2-coordinate geometry to two equivalent Re5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbIrC2(OF3)2 by Materials Project

Ir2F(CO)4Sb2F11 crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four Ir2F clusters, and four Sb2F11 clusters. In each Ir2F cluster, Ir5+ is bonded in a distorted single-bond geometry to one F1- atom. The Ir–F bond length is 2.09 Å. F1- is bonded in a water-like geometry to two equivalent Ir5+ atoms. In each Sb2F11 cluster, Sb3- is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sb3- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsCS3N2F11 by Materials Project

CN2S3F5AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and two CN2S3F5 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are 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 each CN2S3F5 cluster, C4+ is bonded in a distorted trigonal planar geometry to one N4+ and two S2- atoms. The C–N bond length is 1.30 Å. There is one shorter (1.74 Å) and one longer (1.85 Å) C–S bond length. There are two 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 (1.59 Å) and one longer (1.60 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a square pyramidal geometry to one C4+ and five F1- atoms. There are a spread of S–F bond distances ranging from 1.59–1.62 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 1-coordinate geometry to one C4+ and one N4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrRu2(NCl)10 by Materials Project

IrCl6(RuN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrogen molecules, two IrCl6 clusters, and four RuN3Cl2 clusters. In each IrCl6 cluster, Ir5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.29 Å) and two longer (2.33 Å) Ir–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In each RuN3Cl2 cluster, Ru+5.50+ is bonded in a tetrahedral geometry to three N+0.60- and one Cl1- atom. There is two shorter (1.70 Å) and one longer (1.90 Å) Ru–N bond length. The Ru–Cl bond length is 2.26 Å. There are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ru+5.50+ atom. In the second N+0.60- site, N+0.60- is bonded in a distorted bent 150 degrees geometry to one Ru+5.50+ and one Cl1- atom. The N–Cl bond length is 1.60 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSn2(OF)6 by Materials Project

CoO6(SnF3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CoO6 cluster and one SnF3 cluster. In the CoO6 cluster, Co is bonded in an octahedral geometry to six O atoms. There is two shorter (1.72 Å) and four longer (1.92 Å) Co–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Co and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Co and one O atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. In the SnF3 cluster, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 1.94–2.27 Å. There are three inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Sn atoms. In the second F site, F is bonded in a single-bond geometry to one Sn atom. In the third F site, F is bonded in a single-bond geometry to one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbS2NF6 by Materials Project

NS2SbF6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two NS2 clusters and two SbF6 clusters. 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. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Sb–F bond length. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb2C6(OF2)6 by Materials Project

Fe(CO)6(SbF6)2 is Fluorite structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two Fe(CO)6 clusters and four SbF6 clusters. In each Fe(CO)6 cluster, Fe2+ is bonded in an octahedral geometry to six C+2.67+ atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Fe–C bond length. There are four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. There are two 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 each SbF6 cluster, Sb3+ 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 two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsCl2F3 by Materials Project

AsCl4AsF6 is beta Np structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two AsCl4 clusters and two AsF6 clusters. In each AsCl4 cluster, As5+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All As–Cl bond lengths are 2.10 Å. Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbIF10 by Materials Project

SbF6IF4 is gamma CuTi structured and crystallizes in the orthorhombic Ibca space group. The structure is zero-dimensional and consists of eight IF4 clusters and eight SbF6 clusters. In each IF4 cluster, I5+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.85 Å) and two longer (1.90 Å) I–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.90 Å) and four longer (1.94 Å) Sb–F bond length. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbS2NCl6 by Materials Project

NS2SbCl6 is Halite, Rock Salt-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two NS2 clusters and two SbCl6 clusters. In each NS2 cluster, N5+ is bonded in a linear geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.50 Å. S2- is bonded in a single-bond geometry to one N5+ atom. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.40 Å) and four longer (2.42 Å) Sb–Cl bond lengths. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgAs(S8F3)2 by Materials Project

AgS16AsF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four AgS16 clusters and four AsF6 clusters. In each AgS16 cluster, Ag1+ is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.72 Å) and two longer (2.81 Å) Ag–S bond lengths. There are eight inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) S–S bond lengths. In the second S site, S is bonded in a trigonal non-coplanar geometry to one Ag1+ and two S atoms. There are one shorter (2.06 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. The S–S bond length is 2.07 Å. In the fourth 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 fifth 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 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 trigonal non-coplanar geometry to one Ag1+ and two S atoms. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗