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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on As2S3(NF6)2 by Materials Project

N2S3(AsF6)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight AsF6 clusters and four N2S3 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 1.76–1.81 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 distorted 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 N2S3 cluster, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.61 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent N4+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. The S–N bond length is 1.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Se3(NF6)2 by Materials Project

N2Se3(AsF6)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight AsF6 clusters and four N2Se3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. 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 distorted single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In each N2Se3 cluster, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) N–Se bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent N4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsXeF11 by Materials Project

XeF5AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four XeF5 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.85 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.96–1.98 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlS2NCl6 by Materials Project

AlCl4NS2Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four AlCl4 clusters and four NS2Cl2 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each NS2Cl2 cluster, N1- is bonded in a bent 150 degrees geometry to two S2+ atoms. Both N–S bond lengths are 1.54 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a water-like geometry to one N1- and one Cl1- atom. The S–Cl bond length is 2.03 Å. In the second S2+ site, S2+ is bonded in a water-like geometry to one N1- and one Cl1- atom. The S–Cl bond length is 2.02 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReAsC5SNO5F7 by Materials Project

ReNSF(CO)5AsF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four AsF6 clusters, and four ReNSF clusters. In each AsF6 cluster, As3- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.78 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 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 the fifth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In each ReNSF cluster, Re5+ is bonded in a single-bond geometry to one N3- atom. The Re–N bond length is 2.07 Å. N3- is bonded in a distorted bent 150 degrees geometry to one Re5+ and one S2- atom. The N–S bond length is 1.44 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N3- and one F1- atom. The S–F bond length is 1.69 Å. F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtXeF11 by Materials Project

XeF5PtF6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PtF6 clusters and four XeF5 clusters. In each PtF6 cluster, Pt is bonded in an octahedral geometry to six F atoms. There are a spread of Pt–F bond distances ranging from 1.90–1.96 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Pt atom. In the second F site, F is bonded in a single-bond geometry to one Pt atom. In the third F site, F is bonded in a single-bond geometry to one Pt atom. In the fourth F site, F is bonded in a single-bond geometry to one Pt atom. In the fifth F site, F is bonded in a single-bond geometry to one Pt atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is two shorter (1.98 Å) and three longer (1.99 Å) Xe–F bond length. 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 Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BC10XeF17 by Materials Project

XeC3F2B(CF3)4(CF)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve fluoromethane molecules, four B(CF3)4 clusters, and four XeC3F2 clusters. In each B(CF3)4 cluster, B is bonded in a tetrahedral geometry to four C atoms. All B–C bond lengths are 1.65 Å. There are four inequivalent C sites. In the first C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. All C–F bond lengths are 1.38 Å. In the second C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. In the third C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. There is two shorter (1.37 Å) and one longer (1.41 Å) C–F bond length. In the fourth C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C 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 C atom. In the fifth F site, F is bonded in a single-bond geometry to one C atom. In the sixth F site, F is bonded in a single-bond geometry to one C atom. In the seventh F site, F is bonded in a single-bond geometry to one C atom. In the eighth F site, F is bonded in a single-bond geometry to one C atom. In the ninth F site, F is bonded in a single-bond geometry to one C atom. In the tenth F site, F is bonded in a single-bond geometry to one C atom. In the eleventh F site, F is bonded in a single-bond geometry to one C atom. In each XeC3F2 cluster, Xe is bonded in a single-bond geometry to one C atom. The Xe–C bond length is 2.13 Å. There are three inequivalent C sites. In the first C site, C is bonded in a single-bond geometry to one C and one F atom. The C–C bond length is 1.39 Å. The C–F bond length is 1.34 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 1.39 Å. In the third C site, C is bonded in a distorted single-bond geometry to one C and one F atom. The C–F bond length is 1.34 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsClOF8 by Materials Project

AsF6OClF2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four OClF2 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each OClF2 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.39 Å. Cl is bonded in a trigonal non-coplanar geometry to one O and two F atoms. Both Cl–F bond lengths are 1.63 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXeF11 by Materials Project

XeF5SbF6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four SbF6 clusters and four XeF5 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 five 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 each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is three shorter (1.97 Å) and two longer (1.98 Å) Xe–F bond length. 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 Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTe(BrO)6 by Materials Project

(Mg(OBr)6)3MgO5Br4(Te)4BrOBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrobromic acid molecule, one hypobromous acid molecule, four tellurium molecules, three Mg(OBr)6 clusters, and one MgO5Br4 cluster. In each Mg(OBr)6 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.75 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.75 Å. There are five inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the fourth Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the fifth Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the MgO5Br4 cluster, Mg2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.77 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.77 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. There are four inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the fourth Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAs2S6(NF3)6 by Materials Project

Co(AsF6)2(NSF)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two cobalt molecules, four AsF6 clusters, and twelve NSF clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. There are 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 NSF cluster, N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.44 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one F1- atom. The S–F bond length is 1.68 Å. F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Controlled molecule injector for cold, dense, and pure molecular beams at the European x-ray free-electron laser

A permanently available molecular-beam injection setup for controlled molecules (COMO) was installed and commissioned at the small quantum systems (SQS) instrument at the European x-ray free-electron laser (EuXFEL). A b-type electrostatic deflector allows for pure state-, size-, and isomer-selected samples of polar molecules and clusters. The source provides a rotationally cold (T ≈ 1 K) and dense (ρ ≈ 10 8 cm −3 ) molecular beam with pulse durations up to 100 µs generated by a new version of the Even-Lavie valve. Here, a performance overview of the COMO setup is presented along with characterization experiments performed both with an optical laser at the Center for Free-Electron-Laser Science and with x rays at EuXFEL under burst-mode operation. COMO was designed to be attached to different instruments at the EuXFEL, in particular, the SQS and single particles, clusters, and biomolecules (SPB) instruments. This advanced controlled-molecules injection setup enables x-ray free-electron laser studies using highly defined samples with soft and hard x-ray FEL radiation for applications ranging from atomic, molecular, and cluster physics to elementary processes in chemistry and biology.

He, Lanhai↗
DOE OSTI2020

Materials Data on Co6C13(SO6)2 by Materials Project

Co2C5O4Co(CO)2Co2C2SO2Co5C10SO9(CSCoO)2(CO)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five formaldehyde molecules, two CSCoO clusters, one Co(CO)2 cluster, one Co2C2SO2 cluster, one Co2C5O4 cluster, and one Co5C10SO9 cluster. In each CSCoO cluster, Co2+ is bonded in a 2-coordinate geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.73 Å. The Co–S bond length is 1.81 Å. C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. S2- is bonded in a distorted single-bond geometry to one Co2+ atom. O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co(CO)2 cluster, Co2+ is bonded in a distorted L-shaped geometry to two C+1.23+ atoms. There is one shorter (1.53 Å) and one longer (1.70 Å) Co–C bond length. There are two inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 0.98 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co2C2SO2 cluster, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted bent 120 degrees geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.76 Å. The Co–S bond length is 1.85 Å. In the second Co2+ site, Co2+ is bonded in a 2-coordinate geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.84 Å. The Co–S bond length is 2.14 Å. There are two inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.22 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. S2- is bonded in a 1-coordinate geometry to two Co2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co2C5O4 cluster, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.51–1.74 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.55–1.86 Å. There are five inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a 2-coordinate geometry to two Co2+ atoms. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 0.99 Å. In the third C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.22 Å. In the fourth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fifth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co5C10SO9 cluster, there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 3-coordinate geometry to two C+1.23+ and one S2- atom. There is one shorter (1.78 Å) and one longer (1.81 Å) Co–C bond length. The Co–S bond length is 2.08 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to two C+1.23+ and one S2- atom. There is one shorter (1.63 Å) and one longer (1.80 Å) Co–C bond length. The Co–S bond length is 2.27 Å. In the third Co2+ site, Co2+ is bonded in a 3-coordinate geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.63–1.75 Å. In the fourth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two C+1.23+ atoms. There is one shorter (1.71 Å) and one longer (1.86 Å) Co–C bond length. In the fifth Co2+ site, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.39–1.81 Å. There are ten inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.09 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C+1.23+ site, C+1.23+ is bonded in a 2-coordinate geometry to three Co2+ atoms. In the fifth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.06 Å. In the eighth C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.19 Å. In the ninth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.12 Å. In the tenth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.11 Å. S2- is bonded in a 3-coordinate geometry to two Co2+ and one O2- atom. The S–O bond length is 3.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Activity and selectivity for CO 2 methanation of clusters and nanoplates of ruthenium dispersed on ceria: In-situ studies with XAFS and DRIFTS

The performance of Ru/CeO 2 catalysts under CO 2 hydrogenation conditions was studied using in situ X-ray absorption fine structure (XAFS) and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) to understand the structural evolution and chemical nature of each component under reaction conditions. The catalysts were prepared using a reverse microemulsion method that maximized the dispersion of RuOx particles on ceria. A RuO x → Ru transformation was observed upon exposure of the RuO x /CeO 2 systems to H 2 at 250 °C. For a sample with 5% molar Ru, two-dimensional clusters (2-4 atoms) of Ru formed on top of the ceria support. An increase in the loading of ruthenium to 20% molar led to the formation of nanoplates of the metal 2-3 atomic layers thick. Both Ru structures were highly dispersed on ceria. They were oxidized after exposure to CO 2 at 250 °C. However, under CO 2 /H 2 mixture, they remained in a metallic state as two-dimensional clusters and nanoplates. In situ DRIFTS studies, the 5% and 20% Ru/CeO 2 catalysts showed distinct reaction intermediates when exposed to CO 2 or CO 2 /H 2 (1/4) reaction mixtures. Normalized to the Ru molar percentage, the 5% Ru/CeO 2 system was the most active catalyst exhibiting a selectivity of ~ 60% CH 4 and 40% CO at 250 °C. On the other hand, under the same reaction conditions, the 20% Ru/CeO 2 system was less active but had a CH 4 selectivity close to 80%. In conclusion, these results highlight the importance of the structure of the metallic Ru particles as a factor that determines the catalytic performance.

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

Materials Data on AsSXeNF10 by Materials Project

XeNSF4AsF6 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight AsF6 clusters and eight XeNSF4 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each XeNSF4 cluster, Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.27 Å. The Xe–F bond length is 2.02 Å. N is bonded in a distorted bent 150 degrees geometry to one Xe and one S atom. The N–S bond length is 1.43 Å. S is bonded in a distorted tetrahedral geometry to one N and three F atoms. All S–F bond lengths are 1.54 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one S atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSCl7 by Materials Project

AlCl4SCl3 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two AlCl4 clusters and two SCl3 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each SCl3 cluster, S4+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. All S–Cl bond lengths are 2.02 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ 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 S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS(ClF2)3 by Materials Project

AsF6SCl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four SCl3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. There are 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 SCl3 cluster, S4+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There is two shorter (1.99 Å) and one longer (2.00 Å) S–Cl bond length. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGaH14O7F5 by Materials Project

Cd(H2O)6GaH2OF5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Cd(H2O)6 clusters and one GaH2OF5 cluster. In each Cd(H2O)6 cluster, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.39 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second 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 third 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 fourth 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 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the GaH2OF5 cluster, Ga3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Ga–O bond length is 2.02 Å. There are a spread of Ga–F bond distances ranging from 1.91–1.95 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted water-like geometry to one Ga3+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ga3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗