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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MoF6 by Materials Project

MoF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four molybdenum hexafluoride molecules. Mo6+ is bonded in an octahedral geometry to six F1- atoms. All Mo–F bond lengths are 1.87 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoF6 by Materials Project

MoF6 is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of two molybdenum hexafluoride molecules. Mo6+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Mo–F bond lengths are 1.87 Å. F1- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMoF5 by Materials Project

CaMoF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four MoF6 octahedra, edges with two MoF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Ca–F bond distances ranging from 2.21–2.55 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four MoF6 octahedra, edges with two MoF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Ca–F bond distances ranging from 2.22–2.54 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six F1- atoms to form MoF6 octahedra that share corners with two equivalent MoF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–F bond distances ranging from 2.07–2.12 Å. In the second Mo3+ site, Mo3+ is bonded to six F1- atoms to form MoF6 octahedra that share corners with two equivalent MoF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–F bond distances ranging from 2.07–2.12 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Mo3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Mo3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mo3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mo3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Mo3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Mo3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Mo3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Mo3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mo3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mo3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMoF5 by Materials Project

CaMoF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent MoF6 octahedra, edges with two equivalent MoF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–47°. There are a spread of Ca–F bond distances ranging from 2.22–2.55 Å. Mo3+ is bonded to six F1- atoms to form MoF6 octahedra that share corners with two equivalent MoF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–F bond distances ranging from 2.06–2.13 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Mo3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Mo3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Mo3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mo3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3MoF6 by Materials Project

K3MoF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent MoF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.51 Å. In the second K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent MoF6 octahedra. All K–F bond lengths are 3.26 Å. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.09 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Mo3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb2MoF6 by Materials Project

Rb2KMoF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent MoF6 octahedra. All Rb–F bond lengths are 3.29 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent MoF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.54 Å. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.10 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Mo3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTl2MoF6 by Materials Project

NaMoTl2F6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent MoF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.31 Å. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.11 Å. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent MoF6 octahedra. All Tl–F bond lengths are 3.12 Å. F1- is bonded in a distorted linear geometry to one Na1+, one Mo3+, and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaMoF6 by Materials Project

K2NaMoF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent MoF6 octahedra. All K–F bond lengths are 3.08 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent MoF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.26 Å. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.09 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Mo3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KMoF6 by Materials Project

Cs2KMoF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent MoF6 octahedra. All Cs–F bond lengths are 3.34 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent MoF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.60 Å. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Mo3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TlMoF6 by Materials Project

Cs2MoTlF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent MoF6 octahedra, and faces with four equivalent TlF6 octahedra. All Cs–F bond lengths are 3.41 Å. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.11 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent MoF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.70 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Mo3+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTl2MoF6 by Materials Project

KMoTl2F6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent MoF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.54 Å. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.10 Å. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent MoF6 octahedra. All Tl–F bond lengths are 3.28 Å. F1- is bonded in a distorted linear geometry to one K1+, one Mo3+, and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NaMoF6 by Materials Project

Rb2NaMoF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent MoF6 octahedra. All Rb–F bond lengths are 3.12 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent MoF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.31 Å. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.10 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Mo3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrMoF6 by Materials Project

MoCrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Mo–F bond lengths are 2.10 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent MoF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Cr–F bond lengths are 1.95 Å. F1- is bonded in a bent 150 degrees geometry to one Mo3+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMoF6 by Materials Project

MgMoF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent MoF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Mg–F bond lengths are 2.01 Å. Mo4+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Mo–F bond lengths are 2.00 Å. F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrMoF6 by Materials Project

MoCrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mo3+ is bonded to six F1- atoms to form MoF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Mo–F bond distances ranging from 1.97–2.03 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent MoF6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Cr–F bond distances ranging from 2.03–2.27 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mo3+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mo3+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mo3+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Investigating the hydrolysis of cryogenically layered molybdenum hexafluoride through a disordered hydrogen-bonded network

Molybdenum hexafluoride (MoF6) is used as a non-radioactive substitute for uranium to study the hydrolysis of metal hexafluorides. Molybdenum hexafluoride gas and water vapor, from the air, were sequentially layered onto a diamond substrate kept at liquid nitrogen temperature using a custom designed cryogenic cell with a copper cold finger. Reaction progress was monitored by transmission Fourier Transform Infrared Spectroscopy (FTIR) through the layers and diamond substrate over several hours while allowing the substrate to warm. Changes in the modes in the 500–1000 cm -1 region are tracked as the reaction progresses in order to identify intermediate species. Strong absorption features are also observed in the 1000–3000 cm -1 range, suggesting the presence of ionic dissociation intermediates trapped in a disordered H-bonded network of cryogenic hydrofluoric acid. Here, a possible reaction pathway is proposed and the final hydrolysis product is characterized by FTIR, UV-vis, and scanning electron microscopy/energy dispersive X-ray spectroscopy (SEM/EDS).

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

Materials Data on MoF3 by Materials Project

MoF3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent F1- atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.10 Å. F1- is bonded in a linear geometry to two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗