Materials Data on HfTe3Se8 by Materials Project

Abstract

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.