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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrTe by Materials Project

ZrTe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing ZrTe6 pentagonal pyramids. All Zr–Te bond lengths are 2.97 Å. Te2- is bonded to six equivalent Zr2+ atoms to form a mixture of distorted corner, edge, and face-sharing TeZr6 octahedra. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTe by Materials Project

ZrTe is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing ZrTe6 pentagonal pyramids. All Zr–Te bond lengths are 2.93 Å. Te2- is bonded to six equivalent Zr2+ atoms to form a mixture of distorted corner, edge, and face-sharing TeZr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Te by Materials Project

Zr3Te crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted water-like geometry to two equivalent Te atoms. There are one shorter (2.91 Å) and one longer (3.05 Å) Zr–Te bond lengths. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Te atoms. There are a spread of Zr–Te bond distances ranging from 2.92–3.12 Å. In the third Zr site, Zr is bonded to four equivalent Te atoms to form a mixture of distorted corner and edge-sharing ZrTe4 tetrahedra. There are a spread of Zr–Te bond distances ranging from 2.93–2.98 Å. Te is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTe3 by Materials Project

ZrTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ZrTe3 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight Te+1.33- atoms. There are a spread of Zr–Te bond distances ranging from 2.96–3.20 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms. In the second Te+1.33- site, Te+1.33- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms. In the third Te+1.33- site, Te+1.33- is bonded in a 4-coordinate geometry to four equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Te4 by Materials Project

Zr5Te4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four equivalent Te atoms. All Zr–Te bond lengths are 3.11 Å. In the second Zr site, Zr is bonded to five equivalent Te atoms to form a mixture of distorted edge and corner-sharing ZrTe5 trigonal bipyramids. There are two shorter (2.94 Å) and three longer (2.95 Å) Zr–Te bond lengths. Te is bonded in a distorted hexagonal planar geometry to six Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTe by Materials Project

ZrTe is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Zr–Te bond distances ranging from 2.89–3.08 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Zr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTe by Materials Project

ZrTe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Zr–Te bond lengths are 2.94 Å. Te2- is bonded to six equivalent Zr2+ atoms to form a mixture of distorted corner and edge-sharing TeZr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTe5 by Materials Project

ZrTe5 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four ZrTe5 ribbons oriented in the (1, 0, 0) direction. Zr4+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Zr–Te bond distances ranging from 2.98–3.02 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTe2 by Materials Project

ZrTe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZrTe2 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six equivalent Te2- atoms to form edge-sharing ZrTe6 octahedra. All Zr–Te bond lengths are 2.92 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗