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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on OsO4 by Materials Project

OsO4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two OsO4 clusters. Os8+ is bonded in a tetrahedral geometry to four O2- atoms. All Os–O bond lengths are 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Inter- and intratetramer vibrations in OsO4 - 5 K

Data contains the inelastic scattering data from runs at SNS instruments VISION and ARCS using 2 g of OsO4 in vanadium can. The empty runs are included. Runs at ARCS used 30, 60 and 180 meV incident energy. Refer to the OsO4_ARCS_datafiles_5K.rtf and OsO4_VIS_datafiles_5K.rtf files for the details on the runs.

inelastic neutron scattering↗
DOE OSTI2025

Lattice structure and dynamics of sparse molecular crystals: OsO4 and RuO4

This dataset contains input and output files from DFT simulations used to reproduce the electronic and phonon calculations of bulk and molecular OsO₄ and RuO₄. The files include data from initial electronic structure and phonon calculations performed using different functionals: PBE, PBEsol, and vdW-DF-optB86b. The computed phonon frequencies are compared with Raman crystal and gas-phase frequencies from existing literature, while the calculated phonon density of states (PhDOS) is compared with experimental PhDOS data.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdOs2(NO2)4 by Materials Project

Cd(OsO4)2(N2)2 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four cadmium molecules, and eight OsO4 clusters. In each OsO4 cluster, Os5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Os–O bond lengths are 1.73 Å. O2- is bonded in a single-bond geometry to one Os5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnOs2(NO2)4 by Materials Project

Zn(OsO4)2(N2)2 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, eight OsO4 clusters, and four zinc molecules. In each OsO4 cluster, Os5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Os–O bond lengths are 1.73 Å. O2- is bonded in a single-bond geometry to one Os5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2H3OsN2O7 by Materials Project

(K2OsN2O7)2(H2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve hydrogen molecules and one K2OsN2O7 framework. In the K2OsN2O7 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.87 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.02 Å. Os7+ is bonded to four O2- atoms to form distorted edge-sharing OsO4 trigonal pyramids. There are a spread of Os–O bond distances ranging from 1.77–1.97 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Os7+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Os(NO5)2 by Materials Project

K2Os(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.23 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.29 Å. Os8+ is bonded to four O2- atoms to form distorted edge-sharing OsO4 trigonal pyramids. There are a spread of Os–O bond distances ranging from 1.76–1.96 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two O2- atoms. Both O–O bond lengths are 1.32 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent Os8+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os3O by Materials Project

OsOs2O is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four osmium molecules and one Os2O framework. In the Os2O framework, Os+0.67+ is bonded to four equivalent O2- atoms to form a mixture of corner and edge-sharing OsO4 tetrahedra. All Os–O bond lengths are 2.58 Å. O2- is bonded in a body-centered cubic geometry to eight equivalent Os+0.67+ atoms.

36 MATERIALS SCIENCE↗