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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfTe5 by Materials Project

HfTe5 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four HfTe5 ribbons oriented in the (1, 0, 0) direction. Hf4+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Hf–Te bond distances ranging from 2.96–3.00 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one Hf4+ atom. In the third Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Te4 by Materials Project

Hf5Te4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five equivalent Te atoms. There are four shorter (2.92 Å) and one longer (2.93 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to four equivalent Te atoms. All Hf–Te bond lengths are 3.13 Å. Te is bonded in a 6-coordinate geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Te2 by Materials Project

Hf3Te2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Hf3Te2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Te atoms. All Hf–Te bond lengths are 2.95 Å. In the second Hf site, Hf is bonded in a distorted linear geometry to two equivalent Te atoms. Both Hf–Te bond lengths are 3.04 Å. Te is bonded in a 5-coordinate geometry to five Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTe2 by Materials Project

HfTe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one HfTe2 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded to six equivalent Te2- atoms to form edge-sharing HfTe6 octahedra. All Hf–Te bond lengths are 2.90 Å. Te2- is bonded in a distorted T-shaped geometry to three equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Te by Materials Project

Hf2Te crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Hf2Te sheet oriented in the (0, 0, 1) direction. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (3.13 Å) and one longer (3.16 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded to five Te atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. All Hf–Te bond lengths are 2.92 Å. In the third Hf site, Hf is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.94 Å) and one longer (3.04 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Te atoms. Both Hf–Te bond lengths are 2.95 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 6-coordinate geometry to six Hf atoms. In the second Te site, Te is bonded in a distorted hexagonal planar geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTe3 by Materials Project

HfTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one HfTe3 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 8-coordinate geometry to eight Te+1.33- atoms. There are a spread of Hf–Te bond distances ranging from 2.96–3.14 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 4-coordinate geometry to four equivalent Hf4+ atoms. In the second Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms. In the third Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Te3 by Materials Project

Hf2Te3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing HfTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Hf–Te bond lengths are 2.89 Å. In the second Hf site, Hf is bonded to six equivalent Te atoms to form a mixture of face, edge, and corner-sharing HfTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.92 Å) and three longer (2.95 Å) Hf–Te bond lengths. In the third Hf site, Hf is bonded to six equivalent Te atoms to form a mixture of face and corner-sharing HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Hf–Te bond lengths are 2.90 Å. Te is bonded in a rectangular see-saw-like geometry to four Hf atoms.

36 MATERIALS SCIENCE↗