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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaTe2F10 by Materials Project

BaTe2F10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two BaTe2F10 sheets oriented in the (1, 0, 0) direction. Ba2+ is bonded to twelve F1- atoms to form distorted edge-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.74–3.09 Å. Te4+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.94–2.07 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTeF6 by Materials Project

BaTeF6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.26 Å. Te4+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.93–2.04 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗