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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Te2OsCl12 by Materials Project

OsTe2Cl12 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one OsTe2Cl12 sheet oriented in the (0, 0, 1) direction. Os4+ is bonded to six Cl1- atoms to form OsCl6 octahedra that share corners with six equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are two shorter (2.34 Å) and four longer (2.35 Å) Os–Cl bond lengths. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three equivalent OsCl6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Te–Cl bond distances ranging from 2.35–3.01 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Os4+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Os4+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Os4+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeOsCl2 by Materials Project

OsTeCl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Os4+ is bonded in a body-centered cubic geometry to four equivalent Te2- and four equivalent Cl1- atoms. All Os–Te bond lengths are 2.89 Å. All Os–Cl bond lengths are 2.89 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Os4+ and ten Cl1- atoms. There are four shorter (2.89 Å) and six longer (3.33 Å) Te–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Te2- atoms to form distorted ClTe4 tetrahedra that share corners with twenty-four ClTe4 tetrahedra and faces with four equivalent ClTe6Os4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Os4+ and six equivalent Te2- atoms to form a mixture of distorted face and corner-sharing ClTe6Os4 tetrahedra.

36 MATERIALS SCIENCE↗