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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CoF3 by Materials Project

CoF3 is alpha Rhenium trioxide structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Co–F bond lengths are 1.93 Å. In the second Co3+ site, Co3+ is bonded to six equivalent F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.93 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Co3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoF3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CSCl(OF)3 by Materials Project

CSCl(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CSCl(OF)3 clusters. C4+ is bonded to one O2- and three F1- atoms to form COF3 tetrahedra that share a cornercorner with one SClO3 tetrahedra. The C–O bond length is 1.40 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share a cornercorner with one COF3 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. The S–Cl bond length is 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a single-bond geometry to one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗