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DOE OSTI · 1202750

Materials Data on Zr2TeBr12 by Materials Project

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Abstract

Zr2TeBr12 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Zr2TeBr12 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share an edgeedge with one TeBr6 octahedra and a faceface with one ZrBr6 octahedra. There are a spread of Zr–Br bond distances ranging from 2.50–2.84 Å. In the second Zr4+ site, Zr4+ is bonded to six Br1- atoms to form distorted ZrBr6 octahedra that share a cornercorner with one TeBr6 octahedra and a faceface with one ZrBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–Br bond distances ranging from 2.50–2.88 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a cornercorner with one ZrBr6 octahedra and an edgeedge with one ZrBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Te–Br bond distances ranging from 2.52–3.24 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Zr4+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Te4+ atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted water-like geometry to one Zr4+ and one Te4+ atom. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom.

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36 MATERIALS SCIENCEBr-Te-Zrcrystal structureZr2TeBr12

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2020-05-28. Materials Data on Zr2TeBr12 by Materials Project. https://doi.org/10.17188/1202750

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