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DOE OSTI2020

Materials Data on HfTeSe4 by Materials Project

HfTeSe4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one HfTeSe4 sheet oriented in the (1, 0, 0) direction. Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share edges with two equivalent HfSe6 octahedra and edges with four equivalent TeSe6 octahedra. There are two shorter (2.69 Å) and four longer (2.71 Å) Hf–Se bond lengths. Te4+ is bonded to six Se2- atoms to form TeSe6 octahedra that share edges with two equivalent TeSe6 octahedra and edges with four equivalent HfSe6 octahedra. All Te–Se bond lengths are 2.81 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Hf4+ and one Te4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Hf4+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HfTe3Se8 by Materials Project

HfTe3Se8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Hf4+ is bonded to six Se2- atoms to form distorted edge-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.55–2.86 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five Se2- atoms to form distorted edge-sharing TeSe5 square pyramids. There are a spread of Te–Se bond distances ranging from 2.60–3.42 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.67–2.97 Å. In the third Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.61–3.49 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Hf4+ and two Te4+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two Te4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one Hf4+ and one Te4+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Te4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hf4+ and one Te4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to two Te4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HfTeSe by Materials Project

HfTeSe is Calaverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one HfTeSe sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form edge-sharing HfTe3Se3 octahedra. All Hf–Te bond lengths are 2.91 Å. All Hf–Se bond lengths are 2.69 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms. Se2- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗