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13 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 Zr5Te6 by Materials Project

Zr5Te6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Zr–Te bond distances ranging from 2.90–3.04 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Zr–Te bond distances ranging from 2.85–3.06 Å. In the third Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are three shorter (2.93 Å) and three longer (2.98 Å) Zr–Te bond lengths. In the fourth Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Zr–Te bond lengths are 3.01 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted pentagonal planar geometry to five Zr+2.40+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Zr+2.40+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Zr+2.40+ 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↗
DOE OSTI2020

Materials Data on Zr2Te3 by Materials Project

Zr2Te3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Zr–Te bond lengths are 2.91 Å. In the second Zr3+ site, Zr3+ is bonded to six equivalent Te2- atoms to form a mixture of edge, corner, and face-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.95 Å) and three longer (2.98 Å) Zr–Te bond lengths. In the third Zr3+ site, Zr3+ is bonded to six equivalent Te2- atoms to form a mixture of corner and face-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Zr–Te bond lengths are 2.91 Å. Te2- is bonded in a rectangular see-saw-like geometry to four Zr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Te by Materials Project

Zr3Te crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to seven Zr and two equivalent Te atoms. There are a spread of Zr–Zr bond distances ranging from 2.83–3.25 Å. Both Zr–Te bond lengths are 3.13 Å. In the second Zr site, Zr is bonded in a distorted trigonal planar geometry to six equivalent Zr and three equivalent Te atoms. All Zr–Te bond lengths are 3.29 Å. In the third Zr site, Zr is bonded to six equivalent Zr and six equivalent Te atoms to form edge-sharing ZrZr6Te6 cuboctahedra. All Zr–Te bond lengths are 3.53 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Te site, Te is bonded in a hexagonal planar geometry to six equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Te2 by Materials Project

Zr3Te2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Te atoms. There are two shorter (2.90 Å) and two longer (2.91 Å) Zr–Te bond lengths. Te is bonded to six equivalent Zr atoms to form a mixture of distorted face, edge, and corner-sharing TeZr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗